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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/crRNA-1-02f338fd/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 44 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 1 Temperature: 0.950000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -477.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216051 (E_RNA) where: Base-Base interactions energy: -276.150 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.801 local terms energy: -200.265321 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -49.419 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -476.142025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.142025 (E_RNA) where: Base-Base interactions energy: -275.160 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.801 local terms energy: -200.181464 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -49.419 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: 2 Temperature: 0.950000 Total energy: -476.141679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.141679 (E_RNA) where: Base-Base interactions energy: -275.159 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.801 local terms energy: -200.181464 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -49.419 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -476.091062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.091062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.091062 (E_RNA) where: Base-Base interactions energy: -275.300 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.801 local terms energy: -199.990291 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -49.419 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -476.090582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.090582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.090582 (E_RNA) where: Base-Base interactions energy: -275.299 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.801 local terms energy: -199.990291 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -476.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.090049 (E_RNA) where: Base-Base interactions energy: -275.299 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.801 local terms energy: -199.990291 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -49.419 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -476.089464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.089464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.089464 (E_RNA) where: Base-Base interactions energy: -275.298 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.801 local terms energy: -199.990291 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -49.419 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -476.088826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088826 (E_RNA) where: Base-Base interactions energy: -275.298 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.801 local terms energy: -199.990291 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -49.419 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -475.887854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887854 (E_RNA) where: Base-Base interactions energy: -275.297 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.801 local terms energy: -199.790011 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -49.303 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -475.887107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887107 (E_RNA) where: Base-Base interactions energy: -275.296 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.801 local terms energy: -199.790011 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -49.303 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -475.322126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.322126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.322126 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.801 local terms energy: -199.770973 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -49.303 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -420.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.632748 (E_RNA) where: Base-Base interactions energy: -263.922 where: short stacking energy: -143.758 Base-Backbone interact. energy: -1.481 local terms energy: -155.230119 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -41.897 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -384.906648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.906648 (E_RNA) where: Base-Base interactions energy: -246.838 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.605 local terms energy: -137.463409 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -33.416 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -384.529692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.529692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529692 (E_RNA) where: Base-Base interactions energy: -229.114 where: short stacking energy: -118.706 Base-Backbone interact. energy: -1.079 local terms energy: -154.336432 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -33.770 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -364.913193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.913193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.913193 (E_RNA) where: Base-Base interactions energy: -222.097 where: short stacking energy: -118.764 Base-Backbone interact. energy: -1.073 local terms energy: -141.743845 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -35.557 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -338.029842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.029842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.029842 (E_RNA) where: Base-Base interactions energy: -216.743 where: short stacking energy: -105.286 Base-Backbone interact. energy: 0.069 local terms energy: -121.355836 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -24.640 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -276.548241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.548241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.548241 (E_RNA) where: Base-Base interactions energy: -160.441 where: short stacking energy: -90.838 Base-Backbone interact. energy: -2.723 local terms energy: -113.384261 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -17.511 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -246.045938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045938 (E_RNA) where: Base-Base interactions energy: -135.568 where: short stacking energy: -82.011 Base-Backbone interact. energy: 0.459 local terms energy: -110.937335 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -18.327 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -249.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.802790 (E_RNA) where: Base-Base interactions energy: -137.570 where: short stacking energy: -68.338 Base-Backbone interact. energy: 1.667 local terms energy: -113.900294 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -20.672 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -195.549010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.549010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.549010 (E_RNA) where: Base-Base interactions energy: -113.966 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.707 local terms energy: -80.876338 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -2.127 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -211.140425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.140425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.140425 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.314 local terms energy: -89.429132 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -5.699 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -413.099059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.099059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.099059 (E_RNA) where: Base-Base interactions energy: -256.357 where: short stacking energy: -126.720 Base-Backbone interact. energy: -1.032 local terms energy: -155.710143 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.492 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -366.641345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.641345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.641345 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.387 local terms energy: -137.261551 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -34.048 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -372.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.199539 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -125.449 Base-Backbone interact. energy: -0.120 local terms energy: -139.594412 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.101 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -338.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.219997 (E_RNA) where: Base-Base interactions energy: -206.648 where: short stacking energy: -106.102 Base-Backbone interact. energy: 2.587 local terms energy: -134.159218 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -33.615 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -293.147114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.147114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.147114 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.271 local terms energy: -122.219197 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -27.029 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -294.580776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.580776 (E_RNA) where: Base-Base interactions energy: -175.812 where: short stacking energy: -98.766 Base-Backbone interact. energy: 0.898 local terms energy: -119.667341 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -23.268 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -231.718941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.718941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.718941 (E_RNA) where: Base-Base interactions energy: -118.758 where: short stacking energy: -70.067 Base-Backbone interact. energy: 0.768 local terms energy: -113.728545 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -11.314 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -251.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.099234 (E_RNA) where: Base-Base interactions energy: -155.448 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.382 local terms energy: -95.269420 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -12.710 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -202.085501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.085501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.085501 (E_RNA) where: Base-Base interactions energy: -111.819 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.845 local terms energy: -89.421288 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -1.914 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -146.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.237487 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -49.265 Base-Backbone interact. energy: 0.786 local terms energy: -86.206682 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -3.011 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -395.745322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.745322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745322 (E_RNA) where: Base-Base interactions energy: -244.154 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.561 local terms energy: -151.030425 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -36.819 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -368.726810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.726810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.726810 (E_RNA) where: Base-Base interactions energy: -218.136 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.040 local terms energy: -150.551725 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -37.179 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -341.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.750545 (E_RNA) where: Base-Base interactions energy: -215.463 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.623 local terms energy: -125.664170 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -32.734 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -296.922500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.922500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.922500 (E_RNA) where: Base-Base interactions energy: -177.010 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.744 local terms energy: -119.168835 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.718 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: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -290.456886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.456886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.456886 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -98.465 Base-Backbone interact. energy: 0.142 local terms energy: -126.691443 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -16.513 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: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -273.640294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.640294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.640294 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.308 local terms energy: -109.135330 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -17.409 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -254.450239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.450239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.450239 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -80.666 Base-Backbone interact. energy: 0.169 local terms energy: -107.310332 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -18.174 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: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -243.523561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.523561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.523561 (E_RNA) where: Base-Base interactions energy: -134.913 where: short stacking energy: -60.478 Base-Backbone interact. energy: -0.696 local terms energy: -107.914627 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -8.044 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -158.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.913673 (E_RNA) where: Base-Base interactions energy: -69.442 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.574 local terms energy: -88.898035 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -2.441 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -145.858945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.858945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.858945 (E_RNA) where: Base-Base interactions energy: -57.689 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.847 local terms energy: -87.322924 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -4.594 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -388.499675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.499675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.499675 (E_RNA) where: Base-Base interactions energy: -234.567 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.231 local terms energy: -153.701441 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -38.481 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -385.963787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.963787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.963787 (E_RNA) where: Base-Base interactions energy: -234.681 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.897 local terms energy: -150.385171 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -36.873 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: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -368.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.692633 (E_RNA) where: Base-Base interactions energy: -228.663 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.029 local terms energy: -140.000516 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -34.791 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -315.649976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.649976 (E_RNA) where: Base-Base interactions energy: -177.089 where: short stacking energy: -103.829 Base-Backbone interact. energy: 1.528 local terms energy: -140.088897 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -26.402 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -323.876435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.876435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.876435 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -86.137 Base-Backbone interact. energy: -2.288 local terms energy: -122.953553 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -19.318 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -319.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.366742 (E_RNA) where: Base-Base interactions energy: -205.871 where: short stacking energy: -94.039 Base-Backbone interact. energy: 0.022 local terms energy: -113.517552 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.030 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -255.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.969958 (E_RNA) where: Base-Base interactions energy: -149.951 where: short stacking energy: -79.317 Base-Backbone interact. energy: -1.694 local terms energy: -104.324217 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -12.763 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -260.099871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.099871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.099871 (E_RNA) where: Base-Base interactions energy: -146.631 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.409 local terms energy: -113.060387 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -12.164 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -150.223467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.223467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.223467 (E_RNA) where: Base-Base interactions energy: -59.785 where: short stacking energy: -45.973 Base-Backbone interact. energy: 0.227 local terms energy: -90.665301 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -2.346 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -139.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.673710 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -34.474 Base-Backbone interact. energy: -0.746 local terms energy: -74.874531 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: 9.319 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -398.122049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.122049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.122049 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.189 local terms energy: -153.042884 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.592 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -358.290459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.290459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.290459 (E_RNA) where: Base-Base interactions energy: -228.137 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.207 local terms energy: -129.946925 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -26.834 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -358.743469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.743469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.743469 (E_RNA) where: Base-Base interactions energy: -220.132 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.524 local terms energy: -138.087159 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -35.061 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -293.449336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.449336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.449336 (E_RNA) where: Base-Base interactions energy: -172.310 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.278 local terms energy: -120.861249 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.410 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -323.089900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.089900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.089900 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.700 local terms energy: -132.189996 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -18.911 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: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -280.107143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.107143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107143 (E_RNA) where: Base-Base interactions energy: -170.162 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.267 local terms energy: -109.678457 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -19.386 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -307.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.578849 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -89.132 Base-Backbone interact. energy: -0.262 local terms energy: -116.701172 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -23.346 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -264.490115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.490115 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.411 local terms energy: -98.277528 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -17.224 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -157.395220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.395220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.395220 (E_RNA) where: Base-Base interactions energy: -52.968 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.889 local terms energy: -103.538866 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -10.090 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: 7 Temperature: 1.350000 Total energy: -142.387180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.387180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.387180 (E_RNA) where: Base-Base interactions energy: -52.943 where: short stacking energy: -21.505 Base-Backbone interact. energy: -0.329 local terms energy: -89.115049 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: 0.561 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -372.098381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.098381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.098381 (E_RNA) where: Base-Base interactions energy: -227.851 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.467 local terms energy: -143.780543 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -31.147 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -362.968529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.968529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.968529 (E_RNA) where: Base-Base interactions energy: -223.748 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.462 local terms energy: -138.758756 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.047 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -380.003771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.003771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.003771 (E_RNA) where: Base-Base interactions energy: -236.613 where: short stacking energy: -122.697 Base-Backbone interact. energy: -2.514 local terms energy: -140.876916 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -34.074 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -287.306777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.306777 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -96.283 Base-Backbone interact. energy: 0.302 local terms energy: -114.350765 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -14.815 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -315.224969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.224969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.224969 (E_RNA) where: Base-Base interactions energy: -203.467 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.793 local terms energy: -110.964791 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -10.874 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: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -272.917984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.917984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.917984 (E_RNA) where: Base-Base interactions energy: -158.322 where: short stacking energy: -101.878 Base-Backbone interact. energy: -1.067 local terms energy: -113.529661 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -24.129 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: 8 Temperature: 1.200000 Total energy: -272.048070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048070 (E_RNA) where: Base-Base interactions energy: -156.267 where: short stacking energy: -76.085 Base-Backbone interact. energy: 0.620 local terms energy: -116.400672 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -22.101 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: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -261.712184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.712184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.712184 (E_RNA) where: Base-Base interactions energy: -155.684 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.754 local terms energy: -105.274514 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: 0.011 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -153.344502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.344502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344502 (E_RNA) where: Base-Base interactions energy: -54.829 where: short stacking energy: -42.696 Base-Backbone interact. energy: -1.203 local terms energy: -97.312210 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -3.622 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -146.954871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.954871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.954871 (E_RNA) where: Base-Base interactions energy: -74.766 where: short stacking energy: -42.521 Base-Backbone interact. energy: 1.264 local terms energy: -73.452606 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 10.641 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -390.554451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554451 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.129 local terms energy: -148.054959 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.740 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -372.374889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374889 (E_RNA) where: Base-Base interactions energy: -234.240 where: short stacking energy: -135.502 Base-Backbone interact. energy: 4.130 local terms energy: -142.265024 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -31.213 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -360.896416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.896416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.896416 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.886 local terms energy: -138.308068 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -30.373 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -318.469816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.469816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.469816 (E_RNA) where: Base-Base interactions energy: -184.733 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.516 local terms energy: -133.221220 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -26.093 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -295.212472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212472 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.204 local terms energy: -118.210431 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -18.665 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -278.874569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.874569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.874569 (E_RNA) where: Base-Base interactions energy: -161.614 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.290 local terms energy: -116.970883 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -18.990 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -260.049824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.049824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.049824 (E_RNA) where: Base-Base interactions energy: -146.338 where: short stacking energy: -89.984 Base-Backbone interact. energy: 0.412 local terms energy: -114.123326 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -23.120 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -159.638449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.638449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.638449 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.719 local terms energy: -89.859873 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -6.816 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -222.593248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.593248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.593248 (E_RNA) where: Base-Base interactions energy: -115.078 where: short stacking energy: -59.086 Base-Backbone interact. energy: -0.575 local terms energy: -106.940352 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -8.741 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -171.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.101235 (E_RNA) where: Base-Base interactions energy: -81.889 where: short stacking energy: -47.354 Base-Backbone interact. energy: 0.584 local terms energy: -89.796232 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -3.094 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -378.055377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.055377 (E_RNA) where: Base-Base interactions energy: -238.760 where: short stacking energy: -123.831 Base-Backbone interact. energy: -0.321 local terms energy: -138.973648 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -31.450 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -379.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.755240 (E_RNA) where: Base-Base interactions energy: -231.268 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.841 local terms energy: -147.646456 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.172 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -373.569852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.569852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.569852 (E_RNA) where: Base-Base interactions energy: -217.831 where: short stacking energy: -128.232 Base-Backbone interact. energy: -0.407 local terms energy: -155.331426 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -36.283 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -290.709958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.709958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.709958 (E_RNA) where: Base-Base interactions energy: -186.421 where: short stacking energy: -91.537 Base-Backbone interact. energy: 0.281 local terms energy: -104.569719 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -17.343 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -292.815881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.815881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.815881 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -101.488 Base-Backbone interact. energy: 0.638 local terms energy: -126.123621 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -26.606 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -289.250807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.250807 (E_RNA) where: Base-Base interactions energy: -167.355 where: short stacking energy: -97.240 Base-Backbone interact. energy: 2.098 local terms energy: -123.994755 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -23.377 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -252.908443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.908443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.908443 (E_RNA) where: Base-Base interactions energy: -134.186 where: short stacking energy: -68.865 Base-Backbone interact. energy: 0.763 local terms energy: -119.486018 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -18.153 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -170.988926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.988926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.988926 (E_RNA) where: Base-Base interactions energy: -78.361 where: short stacking energy: -71.752 Base-Backbone interact. energy: -0.090 local terms energy: -92.537902 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -16.781 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -249.304617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.304617 (E_RNA) where: Base-Base interactions energy: -138.203 where: short stacking energy: -69.554 Base-Backbone interact. energy: 1.637 local terms energy: -112.738283 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -10.683 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: 10 Temperature: 1.350000 Total energy: -158.028300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.028300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.028300 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -53.287 Base-Backbone interact. energy: -1.108 local terms energy: -96.640513 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_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: 11 Temperature: 0.900000 Total energy: -404.041354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.041354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.041354 (E_RNA) where: Base-Base interactions energy: -246.043 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.041 local terms energy: -157.957097 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.787 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: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -380.964809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.964809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.964809 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -128.319 Base-Backbone interact. energy: 0.036 local terms energy: -143.207193 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -32.424 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -360.571844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571844 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -117.578 Base-Backbone interact. energy: -1.340 local terms energy: -138.036837 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -30.794 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -290.580633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.580633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.580633 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.759 local terms energy: -128.753744 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -16.678 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -297.949302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.949302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.949302 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -91.069 Base-Backbone interact. energy: -1.041 local terms energy: -120.840887 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -24.652 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -259.722230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.722230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.722230 (E_RNA) where: Base-Base interactions energy: -134.935 where: short stacking energy: -77.429 Base-Backbone interact. energy: 0.189 local terms energy: -124.975961 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -19.904 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: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -254.987766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.987766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.987766 (E_RNA) where: Base-Base interactions energy: -143.120 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.429 local terms energy: -111.439632 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -12.902 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -257.270396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.270396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.270396 (E_RNA) where: Base-Base interactions energy: -143.053 where: short stacking energy: -69.529 Base-Backbone interact. energy: 0.177 local terms energy: -114.394673 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -18.751 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -147.385376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.385376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.385376 (E_RNA) where: Base-Base interactions energy: -68.177 where: short stacking energy: -46.903 Base-Backbone interact. energy: -2.332 local terms energy: -76.876127 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -5.429 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -138.180258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.180258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.180258 (E_RNA) where: Base-Base interactions energy: -54.691 where: short stacking energy: -36.888 Base-Backbone interact. energy: -0.564 local terms energy: -82.925310 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: 3.649 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -414.068955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.068955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.068955 (E_RNA) where: Base-Base interactions energy: -254.504 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.112 local terms energy: -159.453160 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -44.752 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -369.944045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.944045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.944045 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.297 local terms energy: -136.347118 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -29.847 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -364.909974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.909974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909974 (E_RNA) where: Base-Base interactions energy: -220.924 where: short stacking energy: -123.615 Base-Backbone interact. energy: -2.311 local terms energy: -141.675073 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -29.184 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -291.690244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.690244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.690244 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.327 local terms energy: -125.490238 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -18.704 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -284.461416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.461416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.461416 (E_RNA) where: Base-Base interactions energy: -155.090 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.851 local terms energy: -128.520628 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -20.745 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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -297.789568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.789568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789568 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -82.657 Base-Backbone interact. energy: -1.500 local terms energy: -108.049357 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -18.005 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -264.010978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.010978 (E_RNA) where: Base-Base interactions energy: -148.243 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.805 local terms energy: -114.962733 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -19.500 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -250.614729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.614729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.614729 (E_RNA) where: Base-Base interactions energy: -133.538 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.428 local terms energy: -116.648668 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -9.020 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -143.999243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.999243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.999243 (E_RNA) where: Base-Base interactions energy: -65.336 where: short stacking energy: -44.904 Base-Backbone interact. energy: 1.266 local terms energy: -79.929404 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -1.023 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -141.003066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.003066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.003066 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -36.857 Base-Backbone interact. energy: 0.077 local terms energy: -101.201370 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -2.080 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: 13 Temperature: 0.900000 Total energy: -395.730416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730416 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -126.224 Base-Backbone interact. energy: 0.658 local terms energy: -155.891837 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -36.859 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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -377.687298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.687298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.687298 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.437 local terms energy: -131.976224 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -32.525 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -357.413065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.413065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.413065 (E_RNA) where: Base-Base interactions energy: -216.929 where: short stacking energy: -110.985 Base-Backbone interact. energy: -0.184 local terms energy: -140.299954 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -30.366 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -322.455501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.455501 (E_RNA) where: Base-Base interactions energy: -191.126 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.609 local terms energy: -130.721325 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.545 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: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -282.627545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.627545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.627545 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.225 local terms energy: -117.793392 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -16.823 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -284.587814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.587814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.587814 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -90.752 Base-Backbone interact. energy: 0.664 local terms energy: -120.938961 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -22.667 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: 13 Temperature: 1.200000 Total energy: -249.678187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.678187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.678187 (E_RNA) where: Base-Base interactions energy: -129.456 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.074 local terms energy: -120.148896 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -13.476 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: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -249.969511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.969511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.969511 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.598 local terms energy: -110.095660 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -8.275 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: 13 Temperature: 1.300000 Total energy: -153.402604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.402604 (E_RNA) where: Base-Base interactions energy: -53.312 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.823 local terms energy: -99.267359 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -10.437 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -121.867215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.867215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.867215 (E_RNA) where: Base-Base interactions energy: -55.013 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.733 local terms energy: -66.120782 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -9.876 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -385.671128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.671128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.671128 (E_RNA) where: Base-Base interactions energy: -235.566 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.089 local terms energy: -150.015927 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -31.848 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -388.976191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.976191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.976191 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.451 local terms energy: -137.365987 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -32.047 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -348.198641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.198641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.198641 (E_RNA) where: Base-Base interactions energy: -209.154 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.150 local terms energy: -138.894267 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -32.924 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -351.658228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.658228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.658228 (E_RNA) where: Base-Base interactions energy: -209.651 where: short stacking energy: -115.285 Base-Backbone interact. energy: -1.339 local terms energy: -140.667764 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -29.247 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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -293.945884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.945884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.945884 (E_RNA) where: Base-Base interactions energy: -175.719 where: short stacking energy: -88.092 Base-Backbone interact. energy: -1.004 local terms energy: -117.223619 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -21.245 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -287.270362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.270362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.270362 (E_RNA) where: Base-Base interactions energy: -158.695 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.697 local terms energy: -127.878259 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -254.764108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.764108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.764108 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.307 local terms energy: -103.779614 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -13.404 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -168.394752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.394752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.394752 (E_RNA) where: Base-Base interactions energy: -81.641 where: short stacking energy: -62.329 Base-Backbone interact. energy: 5.836 local terms energy: -92.589500 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.106 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -152.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.070676 (E_RNA) where: Base-Base interactions energy: -63.076 where: short stacking energy: -61.979 Base-Backbone interact. energy: -0.186 local terms energy: -88.808395 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -7.366 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -144.633079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.633079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.633079 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -39.150 Base-Backbone interact. energy: -0.151 local terms energy: -89.895940 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -4.228 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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -398.936567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.936567 (E_RNA) where: Base-Base interactions energy: -251.712 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.839 local terms energy: -146.385741 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -32.510 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -391.473006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.473006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.473006 (E_RNA) where: Base-Base interactions energy: -250.088 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.371 local terms energy: -141.013149 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -29.615 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -352.217859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.217859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.217859 (E_RNA) where: Base-Base interactions energy: -204.699 where: short stacking energy: -107.281 Base-Backbone interact. energy: -0.544 local terms energy: -146.974211 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -33.308 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -339.451268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.451268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.451268 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.770 local terms energy: -134.315287 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -25.415 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -302.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.277582 (E_RNA) where: Base-Base interactions energy: -180.300 where: short stacking energy: -97.538 Base-Backbone interact. energy: -1.614 local terms energy: -120.363451 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -26.954 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: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -286.005159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.005159 (E_RNA) where: Base-Base interactions energy: -168.929 where: short stacking energy: -86.651 Base-Backbone interact. energy: 1.437 local terms energy: -118.513186 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -15.949 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -267.481148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.481148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481148 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.542 local terms energy: -113.704385 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -12.096 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -150.073895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.073895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.073895 (E_RNA) where: Base-Base interactions energy: -47.866 where: short stacking energy: -49.266 Base-Backbone interact. energy: -0.587 local terms energy: -101.621172 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -6.471 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -161.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.164217 (E_RNA) where: Base-Base interactions energy: -67.009 where: short stacking energy: -57.628 Base-Backbone interact. energy: 0.013 local terms energy: -94.168194 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -7.626 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -139.119593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.119593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.119593 (E_RNA) where: Base-Base interactions energy: -59.653 where: short stacking energy: -57.801 Base-Backbone interact. energy: -0.560 local terms energy: -78.907138 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -5.067 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -400.851362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.851362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.851362 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.095 local terms energy: -144.426488 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -36.101 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -372.935999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.935999 (E_RNA) where: Base-Base interactions energy: -230.446 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.041 local terms energy: -142.449611 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -31.255 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -356.947186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.947186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.947186 (E_RNA) where: Base-Base interactions energy: -216.293 where: short stacking energy: -127.501 Base-Backbone interact. energy: 0.727 local terms energy: -141.381416 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -32.458 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -332.687143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.687143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.687143 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.530 local terms energy: -131.437960 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -32.830 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -313.050826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.050826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.050826 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -91.152 Base-Backbone interact. energy: 1.088 local terms energy: -121.391079 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -25.513 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -281.086292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.086292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.086292 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.297 local terms energy: -127.458065 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -13.735 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -249.840468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.840468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.840468 (E_RNA) where: Base-Base interactions energy: -136.221 where: short stacking energy: -69.699 Base-Backbone interact. energy: 2.105 local terms energy: -115.723922 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -18.086 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: 16 Temperature: 1.250000 Total energy: -154.751051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.751051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.751051 (E_RNA) where: Base-Base interactions energy: -55.476 where: short stacking energy: -47.333 Base-Backbone interact. energy: 1.000 local terms energy: -100.274963 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -5.068 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: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -177.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680734 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -40.222 Base-Backbone interact. energy: 0.345 local terms energy: -95.131578 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -1.160 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -135.386885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.386885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.386885 (E_RNA) where: Base-Base interactions energy: -45.080 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.230 local terms energy: -90.076533 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -5.307 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -387.347624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.347624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347624 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.356 local terms energy: -128.890047 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -30.482 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: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -383.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.049821 (E_RNA) where: Base-Base interactions energy: -230.953 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.199 local terms energy: -151.898155 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.039 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -390.935804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.935804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.935804 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.748 local terms energy: -147.763575 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -335.698625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.698625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.698625 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -107.609 Base-Backbone interact. energy: -0.089 local terms energy: -135.630690 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -28.138 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -308.926618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.926618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.926618 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.796 local terms energy: -118.054029 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -24.409 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -263.238761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.238761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.238761 (E_RNA) where: Base-Base interactions energy: -154.104 where: short stacking energy: -82.770 Base-Backbone interact. energy: 0.566 local terms energy: -109.700525 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -15.009 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -261.591598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.591598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.591598 (E_RNA) where: Base-Base interactions energy: -143.869 where: short stacking energy: -79.500 Base-Backbone interact. energy: 1.224 local terms energy: -118.947259 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -11.662 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -150.976613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.976613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.976613 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -35.858 Base-Backbone interact. energy: -2.309 local terms energy: -91.909044 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -3.148 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -143.738783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.738783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.738783 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.424 local terms energy: -89.558916 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: 6.239 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -136.678275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.678275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.678275 (E_RNA) where: Base-Base interactions energy: -44.925 where: short stacking energy: -42.647 Base-Backbone interact. energy: 0.159 local terms energy: -91.912371 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -3.344 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: 18 Temperature: 0.900000 Total energy: -398.405444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.405444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.405444 (E_RNA) where: Base-Base interactions energy: -250.332 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.976 local terms energy: -147.097247 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -405.972279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.972279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.972279 (E_RNA) where: Base-Base interactions energy: -248.906 where: short stacking energy: -130.546 Base-Backbone interact. energy: -1.076 local terms energy: -155.990676 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -39.056 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -392.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.439699 (E_RNA) where: Base-Base interactions energy: -245.706 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.962 local terms energy: -145.772271 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -34.690 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -349.670211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.670211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.670211 (E_RNA) where: Base-Base interactions energy: -210.584 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.450 local terms energy: -138.636205 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -29.229 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -304.532093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.532093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.532093 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -88.730 Base-Backbone interact. energy: 0.154 local terms energy: -125.897438 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -27.836 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -271.960970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.960970 (E_RNA) where: Base-Base interactions energy: -158.275 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.302 local terms energy: -113.384049 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -15.563 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -257.257213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.257213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.257213 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -65.369 Base-Backbone interact. energy: 0.154 local terms energy: -113.989428 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -12.941 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: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -143.828578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.828578 (E_RNA) where: Base-Base interactions energy: -52.536 where: short stacking energy: -41.035 Base-Backbone interact. energy: 0.363 local terms energy: -91.655896 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: 7.613 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -158.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.902503 (E_RNA) where: Base-Base interactions energy: -65.476 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.336 local terms energy: -93.090245 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -6.937 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -131.152941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.152941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.152941 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -35.733 Base-Backbone interact. energy: 0.157 local terms energy: -87.504137 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: 4.569 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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -375.539412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.539412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.539412 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -108.813 Base-Backbone interact. energy: -1.132 local terms energy: -136.875018 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -30.301 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -366.561268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.561268 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.065 local terms energy: -155.452998 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.012 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -391.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.542532 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.075 local terms energy: -150.232332 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.512 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -328.095628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.095628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.095628 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.146 local terms energy: -121.087807 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -23.437 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -318.250042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.250042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250042 (E_RNA) where: Base-Base interactions energy: -199.530 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.301 local terms energy: -118.418884 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -23.823 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -296.567149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.567149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.567149 (E_RNA) where: Base-Base interactions energy: -163.634 where: short stacking energy: -87.451 Base-Backbone interact. energy: 0.543 local terms energy: -133.476330 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -18.207 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -263.497580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.497580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.497580 (E_RNA) where: Base-Base interactions energy: -157.973 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.349 local terms energy: -105.175109 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -20.737 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -174.146321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.146321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.146321 (E_RNA) where: Base-Base interactions energy: -63.059 where: short stacking energy: -54.804 Base-Backbone interact. energy: -0.339 local terms energy: -110.748224 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -13.183 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -147.719555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.719555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.719555 (E_RNA) where: Base-Base interactions energy: -56.449 where: short stacking energy: -33.283 Base-Backbone interact. energy: -0.004 local terms energy: -91.266882 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -0.059 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -150.270575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.270575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.270575 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -42.155 Base-Backbone interact. energy: -0.710 local terms energy: -91.289456 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -0.453 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: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -407.154264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.154264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.154264 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.040 local terms energy: -154.508925 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.892 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -376.332772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.332772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.332772 (E_RNA) where: Base-Base interactions energy: -236.221 where: short stacking energy: -122.742 Base-Backbone interact. energy: -1.795 local terms energy: -138.316790 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -33.882 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -347.801731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.801731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.801731 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.255 local terms energy: -137.369969 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -28.968 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -341.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.059249 (E_RNA) where: Base-Base interactions energy: -207.954 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.648 local terms energy: -132.457602 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -31.365 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -320.316854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.316854 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.284 local terms energy: -121.920597 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -22.041 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -303.214763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.214763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.214763 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.116 local terms energy: -130.027631 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -27.259 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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -257.777311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.777311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.777311 (E_RNA) where: Base-Base interactions energy: -155.048 where: short stacking energy: -86.601 Base-Backbone interact. energy: -0.303 local terms energy: -102.425588 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -17.078 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -149.212886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.212886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.212886 (E_RNA) where: Base-Base interactions energy: -56.392 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.632 local terms energy: -92.188493 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -4.244 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -154.245229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.245229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.245229 (E_RNA) where: Base-Base interactions energy: -62.088 where: short stacking energy: -53.311 Base-Backbone interact. energy: -0.522 local terms energy: -91.634691 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -4.960 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -141.206723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.206723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.206723 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.293 local terms energy: -88.990896 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: 4.557 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: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -386.150354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.150354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.150354 (E_RNA) where: Base-Base interactions energy: -240.263 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.358 local terms energy: -145.528927 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -36.649 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: 21 Temperature: 0.950000 Total energy: -378.950014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.950014 (E_RNA) where: Base-Base interactions energy: -218.772 where: short stacking energy: -122.107 Base-Backbone interact. energy: 0.359 local terms energy: -160.536169 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -35.899 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -342.864819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.864819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864819 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.186 local terms energy: -145.020049 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -27.190 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -333.627353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.627353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.627353 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.399 local terms energy: -136.909014 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -30.644 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -313.877565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.877565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.877565 (E_RNA) where: Base-Base interactions energy: -184.303 where: short stacking energy: -88.648 Base-Backbone interact. energy: 1.033 local terms energy: -130.608001 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -22.564 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -278.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702313 (E_RNA) where: Base-Base interactions energy: -175.616 where: short stacking energy: -96.797 Base-Backbone interact. energy: 2.930 local terms energy: -106.015753 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -9.561 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -255.527961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.527961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.527961 (E_RNA) where: Base-Base interactions energy: -143.102 where: short stacking energy: -79.128 Base-Backbone interact. energy: -0.366 local terms energy: -112.059871 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -17.399 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -179.598203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.598203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.598203 (E_RNA) where: Base-Base interactions energy: -82.038 where: short stacking energy: -63.274 Base-Backbone interact. energy: -0.082 local terms energy: -97.478546 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -12.074 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -140.579253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.579253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.579253 (E_RNA) where: Base-Base interactions energy: -51.010 where: short stacking energy: -49.648 Base-Backbone interact. energy: 0.290 local terms energy: -89.859735 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -20.797 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -134.162575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.162575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162575 (E_RNA) where: Base-Base interactions energy: -59.712 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.864 local terms energy: -73.586963 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -3.325 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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -378.130719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.130719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130719 (E_RNA) where: Base-Base interactions energy: -236.804 where: short stacking energy: -113.113 Base-Backbone interact. energy: -2.268 local terms energy: -139.058948 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -29.665 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: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -364.360234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.360234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.360234 (E_RNA) where: Base-Base interactions energy: -229.730 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.189 local terms energy: -134.441185 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -31.861 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: 22 Temperature: 1.000000 Total energy: -378.750048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750048 (E_RNA) where: Base-Base interactions energy: -236.389 where: short stacking energy: -139.684 Base-Backbone interact. energy: 0.213 local terms energy: -142.574002 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -36.358 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -315.470940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.470940 (E_RNA) where: Base-Base interactions energy: -186.431 where: short stacking energy: -101.220 Base-Backbone interact. energy: -1.295 local terms energy: -127.745798 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -16.684 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -324.334724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.334724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.334724 (E_RNA) where: Base-Base interactions energy: -197.085 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.033 local terms energy: -127.215988 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -28.553 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: 22 Temperature: 1.150000 Total energy: -291.943144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.943144 (E_RNA) where: Base-Base interactions energy: -169.640 where: short stacking energy: -85.895 Base-Backbone interact. energy: -0.206 local terms energy: -122.097094 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -22.409 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -265.163041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.163041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.163041 (E_RNA) where: Base-Base interactions energy: -155.998 where: short stacking energy: -89.291 Base-Backbone interact. energy: 0.696 local terms energy: -109.860292 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -18.089 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -147.116255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.116255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.116255 (E_RNA) where: Base-Base interactions energy: -56.072 where: short stacking energy: -49.446 Base-Backbone interact. energy: -0.330 local terms energy: -90.714784 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -3.626 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -130.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.671467 (E_RNA) where: Base-Base interactions energy: -56.772 where: short stacking energy: -52.034 Base-Backbone interact. energy: -0.509 local terms energy: -73.390063 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.395 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -137.656407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.656407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.656407 (E_RNA) where: Base-Base interactions energy: -56.860 where: short stacking energy: -56.860 Base-Backbone interact. energy: 0.325 local terms energy: -81.121541 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -5.752 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: 23 Temperature: 0.900000 Total energy: -395.921388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.921388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.921388 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -127.817 Base-Backbone interact. energy: -0.155 local terms energy: -148.397476 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -41.839 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -367.631072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.631072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.631072 (E_RNA) where: Base-Base interactions energy: -228.221 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.602 local terms energy: -138.807972 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -36.053 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -368.211824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.211824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.211824 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.172 local terms energy: -140.309576 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -34.467 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -321.277848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.277848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.277848 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.438 local terms energy: -129.709748 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -28.504 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: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -310.870559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.870559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.870559 (E_RNA) where: Base-Base interactions energy: -194.362 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.821 local terms energy: -115.687561 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -21.575 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -267.481351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.481351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.481351 (E_RNA) where: Base-Base interactions energy: -151.854 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.292 local terms energy: -115.335241 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -21.793 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -271.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.146102 (E_RNA) where: Base-Base interactions energy: -160.213 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.256 local terms energy: -110.677230 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -18.875 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -144.803714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.803714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.803714 (E_RNA) where: Base-Base interactions energy: -71.458 where: short stacking energy: -52.565 Base-Backbone interact. energy: 0.282 local terms energy: -73.627674 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -6.680 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -156.792486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.792486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.792486 (E_RNA) where: Base-Base interactions energy: -50.397 where: short stacking energy: -41.022 Base-Backbone interact. energy: -0.401 local terms energy: -105.994536 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -3.523 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -145.870844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.870844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.870844 (E_RNA) where: Base-Base interactions energy: -52.142 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.683 local terms energy: -93.045580 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -7.530 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -386.548334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.548334 (E_RNA) where: Base-Base interactions energy: -241.119 where: short stacking energy: -131.088 Base-Backbone interact. energy: -1.015 local terms energy: -144.414622 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -34.598 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -397.283245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.283245 (E_RNA) where: Base-Base interactions energy: -243.904 where: short stacking energy: -134.119 Base-Backbone interact. energy: -1.648 local terms energy: -151.731241 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -42.358 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -362.297227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.297227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.297227 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -119.830 Base-Backbone interact. energy: -1.384 local terms energy: -141.576564 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -31.415 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -303.046332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.046332 (E_RNA) where: Base-Base interactions energy: -182.191 where: short stacking energy: -96.119 Base-Backbone interact. energy: -0.235 local terms energy: -120.620015 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -17.931 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: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -317.099290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.099290 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -102.197 Base-Backbone interact. energy: 0.802 local terms energy: -137.128538 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.080 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -285.818196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.818196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.818196 (E_RNA) where: Base-Base interactions energy: -161.565 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.876 local terms energy: -123.377194 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -17.211 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -254.623208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.623208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.623208 (E_RNA) where: Base-Base interactions energy: -136.171 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.367 local terms energy: -118.084304 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -17.483 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -157.555976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.555976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.555976 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -55.719 Base-Backbone interact. energy: 4.869 local terms energy: -101.727131 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -9.655 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: 24 Temperature: 1.300000 Total energy: -144.668092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.668092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.668092 (E_RNA) where: Base-Base interactions energy: -65.857 where: short stacking energy: -60.632 Base-Backbone interact. energy: 1.216 local terms energy: -80.027388 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -2.766 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -129.243276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.243276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.243276 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -23.105 Base-Backbone interact. energy: -1.766 local terms energy: -86.114545 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: 6.597 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -391.668887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.668887 (E_RNA) where: Base-Base interactions energy: -245.738 where: short stacking energy: -138.143 Base-Backbone interact. energy: 0.156 local terms energy: -146.086503 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -36.691 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -384.298059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.298059 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.325 local terms energy: -144.125608 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -32.869 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -362.168800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.168800 (E_RNA) where: Base-Base interactions energy: -218.850 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.436 local terms energy: -142.882835 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -30.583 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: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -334.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792768 (E_RNA) where: Base-Base interactions energy: -196.654 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.712 local terms energy: -137.426696 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -31.150 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: 25 Temperature: 1.100000 Total energy: -300.504392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.504392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.504392 (E_RNA) where: Base-Base interactions energy: -177.015 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.703 local terms energy: -122.786258 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -20.267 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: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -264.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.662470 (E_RNA) where: Base-Base interactions energy: -138.186 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.197 local terms energy: -126.279645 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -20.906 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -264.439414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.439414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.439414 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.808 local terms energy: -114.991523 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -16.177 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -162.803917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.803917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.803917 (E_RNA) where: Base-Base interactions energy: -67.192 where: short stacking energy: -54.331 Base-Backbone interact. energy: 1.617 local terms energy: -97.228545 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -5.677 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -152.510590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.510590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.510590 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -47.896 Base-Backbone interact. energy: -0.985 local terms energy: -83.670498 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.889 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -137.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.316796 (E_RNA) where: Base-Base interactions energy: -51.630 where: short stacking energy: -47.973 Base-Backbone interact. energy: 0.313 local terms energy: -85.999413 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: 1.391 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -388.487963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.487963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487963 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -129.688 Base-Backbone interact. energy: -0.519 local terms energy: -154.939506 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -35.707 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -402.521453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.521453 (E_RNA) where: Base-Base interactions energy: -253.569 where: short stacking energy: -128.547 Base-Backbone interact. energy: -1.086 local terms energy: -147.865558 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.189 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: 26 Temperature: 1.000000 Total energy: -375.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.442279 (E_RNA) where: Base-Base interactions energy: -230.916 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.196 local terms energy: -144.330165 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.300 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -354.467279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.467279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.467279 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.207 local terms energy: -134.803314 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.301 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -368.101247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.101247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.101247 (E_RNA) where: Base-Base interactions energy: -228.566 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.728 local terms energy: -138.807158 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.760 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -267.971090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.971090 (E_RNA) where: Base-Base interactions energy: -151.076 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.457 local terms energy: -116.438560 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -12.321 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -260.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.605512 (E_RNA) where: Base-Base interactions energy: -139.490 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.181 local terms energy: -120.934696 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -14.400 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -168.334468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.334468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.334468 (E_RNA) where: Base-Base interactions energy: -57.576 where: short stacking energy: -52.608 Base-Backbone interact. energy: 0.630 local terms energy: -111.388881 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -17.803 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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -139.738821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.738821 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -48.818 Base-Backbone interact. energy: 1.995 local terms energy: -89.194435 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -1.910 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -133.159347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.159347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.159347 (E_RNA) where: Base-Base interactions energy: -50.963 where: short stacking energy: -36.801 Base-Backbone interact. energy: -1.604 local terms energy: -80.591545 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: 4.341 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -388.908361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.908361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.908361 (E_RNA) where: Base-Base interactions energy: -241.502 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.228 local terms energy: -147.178284 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -40.408 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: 27 Temperature: 0.950000 Total energy: -427.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.038614 (E_RNA) where: Base-Base interactions energy: -277.766 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.908 local terms energy: -148.364759 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -37.780 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: 27 Temperature: 1.000000 Total energy: -365.189289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.189289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.189289 (E_RNA) where: Base-Base interactions energy: -224.164 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.464 local terms energy: -140.561484 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -32.522 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -377.106765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106765 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -122.648 Base-Backbone interact. energy: -1.374 local terms energy: -138.173352 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.170 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -337.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.481865 (E_RNA) where: Base-Base interactions energy: -211.921 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.049 local terms energy: -125.511445 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.486 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -271.472617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.472617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.472617 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.069 local terms energy: -119.935083 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -20.154 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -254.318921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.318921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.318921 (E_RNA) where: Base-Base interactions energy: -139.038 where: short stacking energy: -73.435 Base-Backbone interact. energy: 0.575 local terms energy: -115.855634 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -13.662 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -153.045199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.045199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.045199 (E_RNA) where: Base-Base interactions energy: -56.192 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.988 local terms energy: -95.865283 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -3.679 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -141.495760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.495760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.495760 (E_RNA) where: Base-Base interactions energy: -51.255 where: short stacking energy: -48.731 Base-Backbone interact. energy: -0.113 local terms energy: -90.126879 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -2.541 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -126.548281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.548281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.548281 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -40.130 Base-Backbone interact. energy: 0.522 local terms energy: -79.190838 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -16.201 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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -435.524947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.524947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.524947 (E_RNA) where: Base-Base interactions energy: -278.038 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.825 local terms energy: -156.661335 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.558 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -381.620952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.620952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.620952 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -128.325 Base-Backbone interact. energy: -1.501 local terms energy: -150.245933 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -33.312 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -376.255661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.255661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255661 (E_RNA) where: Base-Base interactions energy: -241.667 where: short stacking energy: -116.463 Base-Backbone interact. energy: 3.873 local terms energy: -138.461497 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -30.459 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -360.895235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.895235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.895235 (E_RNA) where: Base-Base interactions energy: -231.148 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.397 local terms energy: -129.350451 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -35.047 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -348.118466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.118466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.118466 (E_RNA) where: Base-Base interactions energy: -205.036 where: short stacking energy: -101.998 Base-Backbone interact. energy: -0.385 local terms energy: -142.697196 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -18.720 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -281.416641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.416641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.416641 (E_RNA) where: Base-Base interactions energy: -154.055 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.219 local terms energy: -127.142051 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -20.824 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -276.835094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.835094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.835094 (E_RNA) where: Base-Base interactions energy: -161.091 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.365 local terms energy: -115.379356 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -17.201 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -152.070126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.070126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.070126 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.056 local terms energy: -92.627507 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -6.653 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -141.408181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.408181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.408181 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -23.863 Base-Backbone interact. energy: -0.482 local terms energy: -83.307925 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -17.159 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -140.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.723557 (E_RNA) where: Base-Base interactions energy: -55.362 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.244 local terms energy: -85.117776 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -1.690 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -426.471025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.471025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.471025 (E_RNA) where: Base-Base interactions energy: -262.374 where: short stacking energy: -139.747 Base-Backbone interact. energy: -1.039 local terms energy: -163.058290 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -41.660 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: 29 Temperature: 0.950000 Total energy: -375.013306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.013306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.013306 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.188 local terms energy: -144.397502 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -38.532 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -363.659762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.659762 (E_RNA) where: Base-Base interactions energy: -227.024 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.868 local terms energy: -135.767378 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -30.679 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -347.563652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.563652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.563652 (E_RNA) where: Base-Base interactions energy: -206.479 where: short stacking energy: -106.682 Base-Backbone interact. energy: -1.502 local terms energy: -139.582785 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -30.703 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -289.453122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.453122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.453122 (E_RNA) where: Base-Base interactions energy: -167.933 where: short stacking energy: -94.148 Base-Backbone interact. energy: -1.238 local terms energy: -120.281819 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -21.723 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -282.953154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.953154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.953154 (E_RNA) where: Base-Base interactions energy: -157.137 where: short stacking energy: -80.671 Base-Backbone interact. energy: -1.139 local terms energy: -124.676842 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -19.353 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -252.673496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.673496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.673496 (E_RNA) where: Base-Base interactions energy: -151.312 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.726 local terms energy: -100.634775 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -11.118 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -151.674956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.674956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.674956 (E_RNA) where: Base-Base interactions energy: -54.747 where: short stacking energy: -52.806 Base-Backbone interact. energy: -0.230 local terms energy: -96.697134 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: 1.156 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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -136.926747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.926747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.926747 (E_RNA) where: Base-Base interactions energy: -56.758 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.607 local terms energy: -79.561989 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: 1.444 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -124.188634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.188634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.188634 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -44.154 Base-Backbone interact. energy: -0.027 local terms energy: -76.737294 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -10.536 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -429.896257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.896257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.896257 (E_RNA) where: Base-Base interactions energy: -278.272 where: short stacking energy: -136.031 Base-Backbone interact. energy: -1.503 local terms energy: -150.120866 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -40.669 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -365.062009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.062009 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.277 local terms energy: -144.105525 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -25.679 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -382.774775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774775 (E_RNA) where: Base-Base interactions energy: -233.600 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.031 local terms energy: -149.143945 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -31.092 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -326.420799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.420799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.420799 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.209 local terms energy: -121.275486 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -26.439 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -281.172296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.172296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.172296 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -94.530 Base-Backbone interact. energy: 0.178 local terms energy: -119.853217 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.248 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -266.928446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928446 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.217 local terms energy: -123.563280 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -19.193 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -262.344928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.344928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.344928 (E_RNA) where: Base-Base interactions energy: -133.561 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.230 local terms energy: -128.553841 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -18.842 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: 30 Temperature: 1.250000 Total energy: -158.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.147856 (E_RNA) where: Base-Base interactions energy: -56.541 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.472 local terms energy: -101.134743 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -3.995 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -144.154044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.154044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.154044 (E_RNA) where: Base-Base interactions energy: -49.537 where: short stacking energy: -35.101 Base-Backbone interact. energy: -0.677 local terms energy: -93.940122 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: 1.184 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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -134.071197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.071197 (E_RNA) where: Base-Base interactions energy: -59.340 where: short stacking energy: -48.546 Base-Backbone interact. energy: 1.086 local terms energy: -75.817466 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -0.568 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -435.119634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.119634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119634 (E_RNA) where: Base-Base interactions energy: -282.994 where: short stacking energy: -138.316 Base-Backbone interact. energy: -2.202 local terms energy: -149.924071 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.320 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -363.753162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.753162 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.222 local terms energy: -135.858517 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -32.443 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -365.509044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.509044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.509044 (E_RNA) where: Base-Base interactions energy: -236.438 where: short stacking energy: -122.790 Base-Backbone interact. energy: 0.359 local terms energy: -129.429476 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -30.980 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -347.029116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.029116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029116 (E_RNA) where: Base-Base interactions energy: -208.489 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.911 local terms energy: -137.629106 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -31.301 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -292.903242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.903242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.903242 (E_RNA) where: Base-Base interactions energy: -175.604 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.388 local terms energy: -116.910994 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -13.204 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -290.722303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.722303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.722303 (E_RNA) where: Base-Base interactions energy: -161.974 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.239 local terms energy: -128.509553 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -20.680 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -249.491658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.491658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.491658 (E_RNA) where: Base-Base interactions energy: -138.708 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.599 local terms energy: -110.183884 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -11.506 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -170.808197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.808197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.808197 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -54.537 Base-Backbone interact. energy: -2.128 local terms energy: -98.764972 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -7.535 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: 31 Temperature: 1.300000 Total energy: -161.210277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.210277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.210277 (E_RNA) where: Base-Base interactions energy: -77.849 where: short stacking energy: -56.474 Base-Backbone interact. energy: -1.366 local terms energy: -81.995515 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -2.976 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -141.029089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.029089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.029089 (E_RNA) where: Base-Base interactions energy: -66.460 where: short stacking energy: -57.730 Base-Backbone interact. energy: 0.135 local terms energy: -74.704042 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -3.706 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: 32 Temperature: 0.900000 Total energy: -433.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.775579 (E_RNA) where: Base-Base interactions energy: -277.300 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.383 local terms energy: -156.092478 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -45.430 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -348.948184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948184 (E_RNA) where: Base-Base interactions energy: -212.859 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.049 local terms energy: -136.039318 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -33.567 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -357.309638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.309638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.309638 (E_RNA) where: Base-Base interactions energy: -212.702 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.664 local terms energy: -143.943514 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -31.567 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -326.169922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.169922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.169922 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.338 local terms energy: -120.948830 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -26.268 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -302.787347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.787347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.787347 (E_RNA) where: Base-Base interactions energy: -171.924 where: short stacking energy: -87.419 Base-Backbone interact. energy: 1.127 local terms energy: -131.990221 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -25.020 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -284.631646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.631646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.631646 (E_RNA) where: Base-Base interactions energy: -174.061 where: short stacking energy: -88.400 Base-Backbone interact. energy: -1.325 local terms energy: -109.245630 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -18.732 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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -249.858616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.858616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.858616 (E_RNA) where: Base-Base interactions energy: -133.055 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.765 local terms energy: -116.038558 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -12.475 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -178.624465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.624465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.624465 (E_RNA) where: Base-Base interactions energy: -78.805 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.334 local terms energy: -99.485618 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -5.540 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -137.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.383620 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -48.114 Base-Backbone interact. energy: -1.350 local terms energy: -86.699677 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: 1.839 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -148.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.850388 (E_RNA) where: Base-Base interactions energy: -58.561 where: short stacking energy: -50.655 Base-Backbone interact. energy: 3.577 local terms energy: -93.866485 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -6.207 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -411.695496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.695496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.695496 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -130.414 Base-Backbone interact. energy: -0.618 local terms energy: -153.889901 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -38.022 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -355.325660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.325660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.325660 (E_RNA) where: Base-Base interactions energy: -207.498 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.920 local terms energy: -146.907407 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -36.765 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -339.764367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.764367 (E_RNA) where: Base-Base interactions energy: -202.510 where: short stacking energy: -112.105 Base-Backbone interact. energy: 0.075 local terms energy: -137.329569 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -29.830 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -357.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.897526 (E_RNA) where: Base-Base interactions energy: -223.226 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.134 local terms energy: -134.537500 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -35.825 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -307.165149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.165149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.165149 (E_RNA) where: Base-Base interactions energy: -175.866 where: short stacking energy: -100.578 Base-Backbone interact. energy: -1.398 local terms energy: -129.902074 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -26.202 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -263.755940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.755940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.755940 (E_RNA) where: Base-Base interactions energy: -150.033 where: short stacking energy: -79.082 Base-Backbone interact. energy: -0.694 local terms energy: -113.028840 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -15.757 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -257.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.592003 (E_RNA) where: Base-Base interactions energy: -136.803 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.135 local terms energy: -120.653473 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -20.168 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -144.311878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.311878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.311878 (E_RNA) where: Base-Base interactions energy: -58.776 where: short stacking energy: -54.674 Base-Backbone interact. energy: -1.594 local terms energy: -83.941666 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: 7.766 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -146.750353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.750353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.750353 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.356 local terms energy: -87.471009 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -2.033 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -141.687546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.687546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.687546 (E_RNA) where: Base-Base interactions energy: -57.628 where: short stacking energy: -44.939 Base-Backbone interact. energy: -0.497 local terms energy: -83.563199 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: 2.203 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -417.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483660 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -141.002 Base-Backbone interact. energy: -2.001 local terms energy: -152.769106 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -37.809 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -356.045240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045240 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -116.533 Base-Backbone interact. energy: 0.855 local terms energy: -138.576401 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -28.439 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -391.282889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.282889 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.549 local terms energy: -156.179847 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -39.492 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -351.752793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.752793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.752793 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.915 local terms energy: -144.258681 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -33.879 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: 34 Temperature: 1.100000 Total energy: -298.806519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.806519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.806519 (E_RNA) where: Base-Base interactions energy: -179.760 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.591 local terms energy: -118.455888 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -20.257 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -270.034806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.034806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.034806 (E_RNA) where: Base-Base interactions energy: -156.973 where: short stacking energy: -90.395 Base-Backbone interact. energy: 1.196 local terms energy: -114.257575 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -20.733 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -216.947680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.947680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.947680 (E_RNA) where: Base-Base interactions energy: -115.337 where: short stacking energy: -74.580 Base-Backbone interact. energy: 1.585 local terms energy: -103.195777 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -6.669 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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -155.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.129987 (E_RNA) where: Base-Base interactions energy: -64.454 where: short stacking energy: -56.849 Base-Backbone interact. energy: -0.232 local terms energy: -90.444160 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -5.920 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -139.929060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.929060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.929060 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.266 local terms energy: -98.343789 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -6.633 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -127.142615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.142615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.142615 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -39.046 Base-Backbone interact. energy: 2.750 local terms energy: -82.578396 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: 1.101 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -413.046162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.046162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.046162 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.193 local terms energy: -145.426421 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -33.473 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -362.498233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.498233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.498233 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.025 local terms energy: -140.260521 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -28.449 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -328.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.699417 (E_RNA) where: Base-Base interactions energy: -199.075 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.561 local terms energy: -129.063059 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -23.464 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -356.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.839063 (E_RNA) where: Base-Base interactions energy: -218.658 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.384 local terms energy: -137.797072 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -29.778 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -315.936809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936809 (E_RNA) where: Base-Base interactions energy: -192.694 where: short stacking energy: -94.026 Base-Backbone interact. energy: -1.193 local terms energy: -122.049369 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -26.937 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -255.747826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.747826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.747826 (E_RNA) where: Base-Base interactions energy: -148.502 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.121 local terms energy: -107.124802 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -16.984 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -260.861351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.861351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.861351 (E_RNA) where: Base-Base interactions energy: -148.507 where: short stacking energy: -89.309 Base-Backbone interact. energy: -1.048 local terms energy: -111.306377 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -18.945 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -162.670114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.670114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.670114 (E_RNA) where: Base-Base interactions energy: -82.596 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.323 local terms energy: -79.751348 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -6.113 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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -142.179055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179055 (E_RNA) where: Base-Base interactions energy: -51.134 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.256 local terms energy: -90.789062 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: 0.796 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -144.228502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.228502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.228502 (E_RNA) where: Base-Base interactions energy: -66.828 where: short stacking energy: -56.589 Base-Backbone interact. energy: 5.130 local terms energy: -82.531044 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -2.874 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -420.374003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.374003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.374003 (E_RNA) where: Base-Base interactions energy: -269.467 where: short stacking energy: -133.175 Base-Backbone interact. energy: -2.235 local terms energy: -148.671241 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -38.810 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -381.283684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.283684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283684 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.020 local terms energy: -155.573791 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -38.005 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -338.372113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.372113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.372113 (E_RNA) where: Base-Base interactions energy: -203.259 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.380 local terms energy: -134.733355 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -31.723 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -345.039430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.039430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.039430 (E_RNA) where: Base-Base interactions energy: -205.416 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.641 local terms energy: -138.983070 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -32.279 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -318.984067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.984067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.984067 (E_RNA) where: Base-Base interactions energy: -188.564 where: short stacking energy: -99.959 Base-Backbone interact. energy: -1.063 local terms energy: -129.356921 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -24.906 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -283.352518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.352518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.352518 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -87.934 Base-Backbone interact. energy: -0.242 local terms energy: -129.358103 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -25.672 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -269.920023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.920023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.920023 (E_RNA) where: Base-Base interactions energy: -166.129 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.847 local terms energy: -102.944847 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -17.271 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -192.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.076085 (E_RNA) where: Base-Base interactions energy: -85.141 where: short stacking energy: -58.505 Base-Backbone interact. energy: -1.483 local terms energy: -105.451894 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -7.375 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -152.330691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.330691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.330691 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -36.802 Base-Backbone interact. energy: -1.051 local terms energy: -93.387715 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -1.494 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: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -135.087961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.087961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.087961 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -33.863 Base-Backbone interact. energy: -0.295 local terms energy: -101.735129 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -3.347 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -420.111976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111976 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.190 local terms energy: -148.474729 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -31.795 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -382.554544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.554544 (E_RNA) where: Base-Base interactions energy: -223.243 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.930 local terms energy: -158.382114 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -26.203 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -348.592940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.592940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592940 (E_RNA) where: Base-Base interactions energy: -216.048 where: short stacking energy: -125.575 Base-Backbone interact. energy: 0.767 local terms energy: -133.312379 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.958 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -371.243762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.243762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.243762 (E_RNA) where: Base-Base interactions energy: -223.470 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.892 local terms energy: -146.881454 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -36.865 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -298.211844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.211844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.211844 (E_RNA) where: Base-Base interactions energy: -166.426 where: short stacking energy: -85.674 Base-Backbone interact. energy: -1.102 local terms energy: -130.683365 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -24.079 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -287.992123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992123 (E_RNA) where: Base-Base interactions energy: -162.576 where: short stacking energy: -76.618 Base-Backbone interact. energy: -1.197 local terms energy: -124.219520 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -17.662 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -253.396405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.396405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.396405 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.606 local terms energy: -107.512834 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -12.769 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -169.245797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.245797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.245797 (E_RNA) where: Base-Base interactions energy: -63.984 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.923 local terms energy: -104.338595 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -14.736 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -143.050425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.050425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.050425 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -35.272 Base-Backbone interact. energy: -0.274 local terms energy: -97.652001 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: 1.738 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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -142.781773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.781773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.781773 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -52.787 Base-Backbone interact. energy: -1.278 local terms energy: -84.295452 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -2.464 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -429.558746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.558746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558746 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -124.095 Base-Backbone interact. energy: -1.461 local terms energy: -157.279855 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -38.965 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -359.471629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.471629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471629 (E_RNA) where: Base-Base interactions energy: -219.772 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.117 local terms energy: -139.582782 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -30.394 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -376.990295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990295 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.772 local terms energy: -151.219654 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -34.625 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -337.393985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393985 (E_RNA) where: Base-Base interactions energy: -195.557 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.426 local terms energy: -141.411398 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -34.759 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -297.721544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.721544 (E_RNA) where: Base-Base interactions energy: -167.636 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.402 local terms energy: -129.683644 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -15.472 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -285.352361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.352361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.352361 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.211 local terms energy: -112.239873 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -19.236 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -238.007934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007934 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.366 local terms energy: -102.797125 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -9.013 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: 38 Temperature: 1.250000 Total energy: -170.707963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.707963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.707963 (E_RNA) where: Base-Base interactions energy: -77.345 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.433 local terms energy: -92.930523 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -14.717 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -138.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.832188 (E_RNA) where: Base-Base interactions energy: -54.993 where: short stacking energy: -38.391 Base-Backbone interact. energy: -1.031 local terms energy: -82.807535 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: 7.710 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: 38 Temperature: 1.350000 Total energy: -132.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.052072 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -31.951 Base-Backbone interact. energy: -1.050 local terms energy: -89.138515 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -5.400 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -420.093350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.093350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.093350 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -126.957 Base-Backbone interact. energy: -1.756 local terms energy: -142.868964 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -35.912 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -383.024559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024559 (E_RNA) where: Base-Base interactions energy: -235.102 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.137 local terms energy: -147.785821 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.433 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -351.237002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.237002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.237002 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.281 local terms energy: -129.224118 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -23.421 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -304.352768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.352768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.352768 (E_RNA) where: Base-Base interactions energy: -175.187 where: short stacking energy: -87.752 Base-Backbone interact. energy: -0.087 local terms energy: -129.079151 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -19.313 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: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -263.344200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.344200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344200 (E_RNA) where: Base-Base interactions energy: -147.465 where: short stacking energy: -75.187 Base-Backbone interact. energy: -0.518 local terms energy: -115.361307 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -12.581 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -269.660152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.660152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.660152 (E_RNA) where: Base-Base interactions energy: -149.139 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.476 local terms energy: -120.045166 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -17.231 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -248.204139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.204139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.204139 (E_RNA) where: Base-Base interactions energy: -130.353 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.228 local terms energy: -117.623745 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -18.438 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -138.432004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.432004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.432004 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.850 local terms energy: -86.215831 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -4.193 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -150.396011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.396011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.396011 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -39.209 Base-Backbone interact. energy: 0.247 local terms energy: -99.467147 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -1.218 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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -146.524985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.524985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.524985 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -44.127 Base-Backbone interact. energy: 0.131 local terms energy: -99.123989 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -1.966 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -433.306907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.306907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.306907 (E_RNA) where: Base-Base interactions energy: -265.493 where: short stacking energy: -130.581 Base-Backbone interact. energy: -2.263 local terms energy: -165.550841 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -40.201 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -393.075162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.075162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.075162 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.162 local terms energy: -159.792180 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -37.617 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -331.373921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.373921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.373921 (E_RNA) where: Base-Base interactions energy: -201.815 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.278 local terms energy: -129.281444 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -27.184 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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -345.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.321277 (E_RNA) where: Base-Base interactions energy: -199.749 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.016 local terms energy: -145.556122 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -32.994 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: 40 Temperature: 1.100000 Total energy: -286.924724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.924724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.924724 (E_RNA) where: Base-Base interactions energy: -168.191 where: short stacking energy: -95.100 Base-Backbone interact. energy: -1.032 local terms energy: -117.701213 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -22.211 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -265.011436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.011436 (E_RNA) where: Base-Base interactions energy: -162.532 where: short stacking energy: -87.796 Base-Backbone interact. energy: -0.203 local terms energy: -102.276312 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -16.356 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -261.847405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.847405 (E_RNA) where: Base-Base interactions energy: -149.559 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.029 local terms energy: -112.259532 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -12.916 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -144.197800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.197800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.197800 (E_RNA) where: Base-Base interactions energy: -55.493 where: short stacking energy: -50.344 Base-Backbone interact. energy: -0.905 local terms energy: -87.799693 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -5.448 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -155.217475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.217475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.217475 (E_RNA) where: Base-Base interactions energy: -79.206 where: short stacking energy: -60.443 Base-Backbone interact. energy: 1.720 local terms energy: -77.731858 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -5.427 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -135.669489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.669489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.669489 (E_RNA) where: Base-Base interactions energy: -53.934 where: short stacking energy: -46.485 Base-Backbone interact. energy: 2.608 local terms energy: -84.344085 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -2.866 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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -432.396962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.396962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.396962 (E_RNA) where: Base-Base interactions energy: -275.046 where: short stacking energy: -137.459 Base-Backbone interact. energy: -2.366 local terms energy: -154.984666 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -38.271 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -377.930658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.930658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.930658 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.416 local terms energy: -141.982398 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.977 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -323.742842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.742842 (E_RNA) where: Base-Base interactions energy: -190.158 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.548 local terms energy: -133.036598 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -22.460 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -352.540175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.540175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.540175 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.261 local terms energy: -145.031489 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -35.032 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -289.195179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.195179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.195179 (E_RNA) where: Base-Base interactions energy: -170.205 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.740 local terms energy: -118.249932 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -26.630 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -277.185399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.185399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.185399 (E_RNA) where: Base-Base interactions energy: -170.566 where: short stacking energy: -101.742 Base-Backbone interact. energy: -0.089 local terms energy: -106.531064 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -19.564 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -254.571678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.571678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.571678 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -75.973 Base-Backbone interact. energy: -1.657 local terms energy: -113.248544 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -18.705 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -148.994088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.994088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.994088 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -36.642 Base-Backbone interact. energy: -0.509 local terms energy: -97.990392 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: 1.590 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: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -155.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.489974 (E_RNA) where: Base-Base interactions energy: -49.816 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.159 local terms energy: -105.514627 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -3.864 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -143.462893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.462893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.462893 (E_RNA) where: Base-Base interactions energy: -59.122 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.407 local terms energy: -83.934350 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -2.608 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -419.574088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574088 (E_RNA) where: Base-Base interactions energy: -271.680 where: short stacking energy: -133.660 Base-Backbone interact. energy: -1.839 local terms energy: -146.054673 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -36.577 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -363.535891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535891 (E_RNA) where: Base-Base interactions energy: -227.302 where: short stacking energy: -120.976 Base-Backbone interact. energy: -1.013 local terms energy: -135.220507 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -29.312 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -364.587110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.587110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.587110 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -119.098 Base-Backbone interact. energy: 3.110 local terms energy: -132.659058 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -30.210 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -325.019785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.019785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.019785 (E_RNA) where: Base-Base interactions energy: -190.448 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.164 local terms energy: -134.407281 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -27.810 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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -295.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.995231 (E_RNA) where: Base-Base interactions energy: -166.708 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.152 local terms energy: -129.135682 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -26.607 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -269.819573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.819573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.819573 (E_RNA) where: Base-Base interactions energy: -166.311 where: short stacking energy: -88.747 Base-Backbone interact. energy: 0.727 local terms energy: -104.235510 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.036 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -248.916877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.916877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.916877 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.738 local terms energy: -102.988826 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.808 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -173.899831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.899831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.899831 (E_RNA) where: Base-Base interactions energy: -62.926 where: short stacking energy: -53.112 Base-Backbone interact. energy: -0.886 local terms energy: -110.087558 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -8.142 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -141.138772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.138772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.138772 (E_RNA) where: Base-Base interactions energy: -53.967 where: short stacking energy: -53.911 Base-Backbone interact. energy: -0.169 local terms energy: -87.002140 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: 4.296 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: 42 Temperature: 1.350000 Total energy: -139.126682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.126682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.126682 (E_RNA) where: Base-Base interactions energy: -53.390 where: short stacking energy: -45.784 Base-Backbone interact. energy: -0.337 local terms energy: -85.399224 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -4.692 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -419.101931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.101931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.101931 (E_RNA) where: Base-Base interactions energy: -273.508 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.141 local terms energy: -145.452691 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.437 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: 43 Temperature: 0.950000 Total energy: -366.486045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.486045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486045 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -117.345 Base-Backbone interact. energy: -1.184 local terms energy: -140.167119 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -33.085 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -365.795297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.795297 (E_RNA) where: Base-Base interactions energy: -223.089 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.736 local terms energy: -141.969825 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.196 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -326.521936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.521936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.521936 (E_RNA) where: Base-Base interactions energy: -189.923 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.266 local terms energy: -136.333357 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -32.528 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -336.094318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.094318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094318 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.814 local terms energy: -135.419561 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -31.840 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: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -277.755229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.755229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.755229 (E_RNA) where: Base-Base interactions energy: -168.375 where: short stacking energy: -94.918 Base-Backbone interact. energy: -1.681 local terms energy: -107.698951 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -17.196 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -266.691999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691999 (E_RNA) where: Base-Base interactions energy: -159.736 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.952 local terms energy: -106.004100 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -14.362 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -177.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.215308 (E_RNA) where: Base-Base interactions energy: -84.280 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.720 local terms energy: -92.215793 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: 1.201 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -134.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.733880 (E_RNA) where: Base-Base interactions energy: -43.469 where: short stacking energy: -38.313 Base-Backbone interact. energy: 0.698 local terms energy: -91.963137 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -1.085 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -140.459431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.459431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.459431 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.932 local terms energy: -71.177760 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -8.931 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: 44 Temperature: 0.900000 Total energy: -415.618035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.618035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.618035 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.279 local terms energy: -146.854822 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -39.015 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -401.681126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.681126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.681126 (E_RNA) where: Base-Base interactions energy: -258.216 where: short stacking energy: -135.485 Base-Backbone interact. energy: 0.764 local terms energy: -144.228720 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -33.763 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -375.967420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967420 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.599 local terms energy: -138.589506 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -41.866 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -324.794569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.794569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.794569 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.283 local terms energy: -133.202260 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -26.384 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: 44 Temperature: 1.100000 Total energy: -341.005691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.005691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.005691 (E_RNA) where: Base-Base interactions energy: -210.041 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.591 local terms energy: -130.372960 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -33.278 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -261.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.829946 (E_RNA) where: Base-Base interactions energy: -148.232 where: short stacking energy: -87.948 Base-Backbone interact. energy: 2.258 local terms energy: -115.856653 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -20.358 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -246.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.996295 (E_RNA) where: Base-Base interactions energy: -146.383 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.223 local terms energy: -100.390292 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -15.849 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -193.342446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.342446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.342446 (E_RNA) where: Base-Base interactions energy: -112.038 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.845 local terms energy: -80.459031 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -1.056 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: 44 Temperature: 1.300000 Total energy: -136.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.665917 (E_RNA) where: Base-Base interactions energy: -48.593 where: short stacking energy: -39.272 Base-Backbone interact. energy: 0.706 local terms energy: -88.778172 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -4.446 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: 44 Temperature: 1.350000 Total energy: -133.742549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.742549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.742549 (E_RNA) where: Base-Base interactions energy: -42.864 where: short stacking energy: -29.897 Base-Backbone interact. energy: 1.858 local terms energy: -92.736056 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: 0.178 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -414.408609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.408609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.408609 (E_RNA) where: Base-Base interactions energy: -266.399 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.591 local terms energy: -147.418706 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -43.264 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -377.921811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.921811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.921811 (E_RNA) where: Base-Base interactions energy: -238.072 where: short stacking energy: -134.633 Base-Backbone interact. energy: -1.833 local terms energy: -138.016562 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.874 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -371.522884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.522884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.522884 (E_RNA) where: Base-Base interactions energy: -228.934 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.823 local terms energy: -141.766575 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -37.749 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: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -337.238495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.238495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.238495 (E_RNA) where: Base-Base interactions energy: -190.693 where: short stacking energy: -113.561 Base-Backbone interact. energy: -1.585 local terms energy: -144.960282 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -33.127 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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -306.940770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.940770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.940770 (E_RNA) where: Base-Base interactions energy: -187.481 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.124 local terms energy: -119.335501 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -23.270 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -255.325067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.325067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.325067 (E_RNA) where: Base-Base interactions energy: -135.252 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.293 local terms energy: -119.780961 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -11.810 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -253.637612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.637612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.637612 (E_RNA) where: Base-Base interactions energy: -138.823 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.274 local terms energy: -114.540822 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -17.309 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -166.040747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.040747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.040747 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -58.634 Base-Backbone interact. energy: -1.136 local terms energy: -99.046958 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -4.599 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -164.283903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.283903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.283903 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -61.577 Base-Backbone interact. energy: 0.358 local terms energy: -97.997109 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -6.076 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -130.384407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384407 (E_RNA) where: Base-Base interactions energy: -54.996 where: short stacking energy: -42.371 Base-Backbone interact. energy: -0.727 local terms energy: -74.661603 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: 4.222 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -383.198017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.198017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.198017 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -112.574 Base-Backbone interact. energy: 0.164 local terms energy: -154.004141 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -27.923 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -402.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.860827 (E_RNA) where: Base-Base interactions energy: -256.388 where: short stacking energy: -121.059 Base-Backbone interact. energy: -1.555 local terms energy: -144.918044 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -34.379 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -358.890210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.890210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.890210 (E_RNA) where: Base-Base interactions energy: -224.906 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.497 local terms energy: -133.487477 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -31.253 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -335.112193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.112193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112193 (E_RNA) where: Base-Base interactions energy: -207.765 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.828 local terms energy: -126.519375 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -28.675 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -298.261754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261754 (E_RNA) where: Base-Base interactions energy: -184.476 where: short stacking energy: -88.949 Base-Backbone interact. energy: 0.088 local terms energy: -113.873937 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -21.352 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -290.051508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.051508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.051508 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.187 local terms energy: -130.348265 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -30.351 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -265.678024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.678024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.678024 (E_RNA) where: Base-Base interactions energy: -155.019 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.445 local terms energy: -110.213485 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -19.530 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -145.944603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.944603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.944603 (E_RNA) where: Base-Base interactions energy: -51.647 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.493 local terms energy: -93.804862 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: 0.671 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: 46 Temperature: 1.300000 Total energy: -149.397300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.397300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.397300 (E_RNA) where: Base-Base interactions energy: -58.667 where: short stacking energy: -48.663 Base-Backbone interact. energy: -0.305 local terms energy: -90.425291 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -4.954 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -130.118594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.118594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.118594 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.779 local terms energy: -66.443892 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -2.497 tors. eta vs tors. theta energy: -4.191 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -376.746855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.746855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746855 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -127.418 Base-Backbone interact. energy: 0.711 local terms energy: -148.748320 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -37.096 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -400.291299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.291299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.291299 (E_RNA) where: Base-Base interactions energy: -245.292 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.640 local terms energy: -154.359577 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -37.899 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -348.057025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.057025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.057025 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.746 local terms energy: -136.438042 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -28.089 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -309.254104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.254104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.254104 (E_RNA) where: Base-Base interactions energy: -188.655 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.237 local terms energy: -120.362295 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.191 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -308.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.120286 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -98.372 Base-Backbone interact. energy: 1.303 local terms energy: -116.627963 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -22.208 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -276.777804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.777804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.777804 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.427 local terms energy: -118.124558 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -19.932 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -259.337644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.337644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.337644 (E_RNA) where: Base-Base interactions energy: -141.542 where: short stacking energy: -74.800 Base-Backbone interact. energy: 1.335 local terms energy: -119.131061 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -16.874 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -146.843231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.843231 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -44.462 Base-Backbone interact. energy: 1.776 local terms energy: -100.058916 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -0.693 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -155.967722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.967722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.967722 (E_RNA) where: Base-Base interactions energy: -56.679 where: short stacking energy: -52.145 Base-Backbone interact. energy: -0.776 local terms energy: -98.512414 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -3.503 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -136.005057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.005057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.005057 (E_RNA) where: Base-Base interactions energy: -40.750 where: short stacking energy: -36.342 Base-Backbone interact. energy: -1.303 local terms energy: -93.951947 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -3.462 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -403.039311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.039311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.039311 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -128.790 Base-Backbone interact. energy: -1.724 local terms energy: -151.807870 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.273 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -371.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.487793 (E_RNA) where: Base-Base interactions energy: -232.734 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.023 local terms energy: -138.731715 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.665 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -360.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.364099 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.660 local terms energy: -125.149426 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -306.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475019 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -109.362 Base-Backbone interact. energy: -0.008 local terms energy: -123.718903 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -27.201 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: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -297.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.767741 (E_RNA) where: Base-Base interactions energy: -174.690 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.744 local terms energy: -122.333948 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -17.666 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -249.664856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.664856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.664856 (E_RNA) where: Base-Base interactions energy: -133.021 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.590 local terms energy: -116.053832 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -16.879 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -263.215339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.215339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.215339 (E_RNA) where: Base-Base interactions energy: -153.213 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.069 local terms energy: -109.933344 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -11.818 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: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -170.268410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.268410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.268410 (E_RNA) where: Base-Base interactions energy: -81.953 where: short stacking energy: -49.398 Base-Backbone interact. energy: -0.103 local terms energy: -88.212117 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -4.446 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -136.535692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.535692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.535692 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.220 local terms energy: -92.335297 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 1.181 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -133.872070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.872070 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -42.080 Base-Backbone interact. energy: -0.704 local terms energy: -84.652302 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: 0.180 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -430.824455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.824455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.824455 (E_RNA) where: Base-Base interactions energy: -274.848 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.868 local terms energy: -155.108602 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -44.891 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -381.254128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.254128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.254128 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.039 local terms energy: -151.516575 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -40.512 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -353.334948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.334948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334948 (E_RNA) where: Base-Base interactions energy: -221.199 where: short stacking energy: -100.275 Base-Backbone interact. energy: -1.217 local terms energy: -130.919129 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -20.522 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: 49 Temperature: 1.050000 Total energy: -292.471686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.471686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.471686 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.560 local terms energy: -122.027994 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -23.219 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -305.851121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.851121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.851121 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.128 local terms energy: -115.242165 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -20.484 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -266.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.671088 (E_RNA) where: Base-Base interactions energy: -153.710 where: short stacking energy: -80.624 Base-Backbone interact. energy: 0.660 local terms energy: -113.621443 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -17.560 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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -254.751863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.751863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.751863 (E_RNA) where: Base-Base interactions energy: -153.320 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.396 local terms energy: -101.036450 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -16.301 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -146.468761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.468761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468761 (E_RNA) where: Base-Base interactions energy: -61.683 where: short stacking energy: -39.995 Base-Backbone interact. energy: -1.000 local terms energy: -83.785700 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: 1.521 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -145.655263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.655263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.655263 (E_RNA) where: Base-Base interactions energy: -60.611 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.117 local terms energy: -84.927143 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: 1.175 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -132.429322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.429322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.429322 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -33.884 Base-Backbone interact. energy: 0.154 local terms energy: -84.779823 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 2.589 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -393.534235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.534235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.534235 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -144.891 Base-Backbone interact. energy: 2.267 local terms energy: -150.232653 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -41.372 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -412.545876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.545876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.545876 (E_RNA) where: Base-Base interactions energy: -265.765 where: short stacking energy: -131.954 Base-Backbone interact. energy: 0.957 local terms energy: -147.737863 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -42.882 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -358.462842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.462842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.462842 (E_RNA) where: Base-Base interactions energy: -214.248 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.140 local terms energy: -144.074634 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -30.753 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -298.598971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.598971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.598971 (E_RNA) where: Base-Base interactions energy: -158.081 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.772 local terms energy: -139.745648 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -23.047 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -302.756015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.756015 (E_RNA) where: Base-Base interactions energy: -185.326 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.065 local terms energy: -117.365499 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -20.396 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -269.501741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.501741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.501741 (E_RNA) where: Base-Base interactions energy: -134.787 where: short stacking energy: -74.111 Base-Backbone interact. energy: 0.051 local terms energy: -134.765756 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -24.000 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -225.598202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.598202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.598202 (E_RNA) where: Base-Base interactions energy: -116.736 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.252 local terms energy: -108.609639 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -15.252 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -243.907870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.907870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.907870 (E_RNA) where: Base-Base interactions energy: -145.072 where: short stacking energy: -73.995 Base-Backbone interact. energy: 1.119 local terms energy: -99.955047 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -10.047 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -157.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.469304 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.926 local terms energy: -90.601831 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: 7.956 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -125.505301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.505301 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -34.671 Base-Backbone interact. energy: 0.786 local terms energy: -85.267047 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: 5.322 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: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -401.470853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.470853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.470853 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.022 local terms energy: -152.435430 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -33.088 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -356.367954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.367954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.367954 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -100.455 Base-Backbone interact. energy: -3.656 local terms energy: -138.337611 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -27.924 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -393.374279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.374279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.374279 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.196 local terms energy: -134.472655 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -36.270 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -340.476577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.476577 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.466 local terms energy: -140.468738 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -29.230 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: 51 Temperature: 1.100000 Total energy: -298.068401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.068401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.068401 (E_RNA) where: Base-Base interactions energy: -174.050 where: short stacking energy: -88.914 Base-Backbone interact. energy: 0.677 local terms energy: -124.694620 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -23.164 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -259.162407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.162407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.162407 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.271 local terms energy: -109.727029 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -14.859 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -217.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334589 (E_RNA) where: Base-Base interactions energy: -108.659 where: short stacking energy: -51.805 Base-Backbone interact. energy: -1.389 local terms energy: -107.286230 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -8.884 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -257.581347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.581347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.581347 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.288 local terms energy: -115.512590 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -14.626 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -170.988220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.988220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.988220 (E_RNA) where: Base-Base interactions energy: -74.952 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.367 local terms energy: -95.669945 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -6.837 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -138.383106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.383106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.383106 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.614 local terms energy: -97.001006 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 2.415 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -398.237712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237712 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.208 local terms energy: -150.322526 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -39.442 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -373.937676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.937676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937676 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.143 local terms energy: -145.272229 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.015 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -390.202613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.202613 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.988 local terms energy: -135.982232 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -39.238 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -321.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.073415 (E_RNA) where: Base-Base interactions energy: -191.695 where: short stacking energy: -107.552 Base-Backbone interact. energy: -1.220 local terms energy: -128.158324 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -25.640 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: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -330.979385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.979385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.979385 (E_RNA) where: Base-Base interactions energy: -201.388 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.400 local terms energy: -129.191358 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -27.064 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -263.079255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.079255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.079255 (E_RNA) where: Base-Base interactions energy: -154.115 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.596 local terms energy: -108.367591 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.387 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -241.698807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698807 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -73.279 Base-Backbone interact. energy: -1.618 local terms energy: -106.176490 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -11.111 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -229.548369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.548369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.548369 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.251 local terms energy: -88.180455 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -4.544 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -141.662071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.662071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.662071 (E_RNA) where: Base-Base interactions energy: -52.144 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.550 local terms energy: -88.968563 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -1.098 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: 52 Temperature: 1.350000 Total energy: -140.152048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.152048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.152048 (E_RNA) where: Base-Base interactions energy: -55.828 where: short stacking energy: -50.099 Base-Backbone interact. energy: -0.604 local terms energy: -83.720598 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -0.389 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -378.117993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.117993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117993 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -128.579 Base-Backbone interact. energy: 0.821 local terms energy: -148.099081 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.014 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -387.113006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.113006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.113006 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -118.468 Base-Backbone interact. energy: -1.670 local terms energy: -141.253167 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -29.621 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -378.222957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.222957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.222957 (E_RNA) where: Base-Base interactions energy: -232.436 where: short stacking energy: -129.589 Base-Backbone interact. energy: -1.165 local terms energy: -144.622669 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -36.727 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -324.554584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.554584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.554584 (E_RNA) where: Base-Base interactions energy: -189.276 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.838 local terms energy: -134.440457 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -27.348 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -328.067401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.067401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.067401 (E_RNA) where: Base-Base interactions energy: -200.697 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.116 local terms energy: -127.254542 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -27.711 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -269.647880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.647880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.647880 (E_RNA) where: Base-Base interactions energy: -147.662 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.129 local terms energy: -121.857110 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -16.886 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -237.973633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.973633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.973633 (E_RNA) where: Base-Base interactions energy: -129.445 where: short stacking energy: -63.209 Base-Backbone interact. energy: -1.460 local terms energy: -107.068333 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -8.009 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -234.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.821981 (E_RNA) where: Base-Base interactions energy: -133.463 where: short stacking energy: -58.796 Base-Backbone interact. energy: 0.706 local terms energy: -102.064075 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -8.558 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -147.018059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.018059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.018059 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.181 local terms energy: -83.582382 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 2.569 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -131.213247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.213247 (E_RNA) where: Base-Base interactions energy: -45.191 where: short stacking energy: -44.908 Base-Backbone interact. energy: 2.123 local terms energy: -88.145648 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -0.548 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -406.050803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.050803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.050803 (E_RNA) where: Base-Base interactions energy: -257.696 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.575 local terms energy: -147.779077 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -39.059 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -371.927069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.927069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.927069 (E_RNA) where: Base-Base interactions energy: -226.019 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.409 local terms energy: -145.499033 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -37.691 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -384.311340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311340 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.511 local terms energy: -143.478556 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -34.279 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -354.550775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.550775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.550775 (E_RNA) where: Base-Base interactions energy: -214.135 where: short stacking energy: -110.111 Base-Backbone interact. energy: -1.297 local terms energy: -139.118630 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -33.324 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -319.731558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731558 (E_RNA) where: Base-Base interactions energy: -188.725 where: short stacking energy: -104.076 Base-Backbone interact. energy: 0.210 local terms energy: -131.216631 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -25.411 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -237.337620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337620 (E_RNA) where: Base-Base interactions energy: -135.496 where: short stacking energy: -67.625 Base-Backbone interact. energy: 0.868 local terms energy: -102.709892 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -10.917 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -243.095235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.095235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.095235 (E_RNA) where: Base-Base interactions energy: -139.228 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.424 local terms energy: -103.444036 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -6.735 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -233.530377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.530377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.530377 (E_RNA) where: Base-Base interactions energy: -137.890 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.736 local terms energy: -94.904112 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -8.076 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -155.260080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.260080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.260080 (E_RNA) where: Base-Base interactions energy: -60.596 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.226 local terms energy: -94.438104 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -6.106 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -154.793631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.793631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.793631 (E_RNA) where: Base-Base interactions energy: -66.683 where: short stacking energy: -62.828 Base-Backbone interact. energy: -0.703 local terms energy: -87.407768 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -8.422 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -404.607889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.607889 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.574 local terms energy: -151.468865 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -34.320 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -367.236409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.236409 (E_RNA) where: Base-Base interactions energy: -218.435 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.041 local terms energy: -148.760239 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -39.078 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -350.493463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.493463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.493463 (E_RNA) where: Base-Base interactions energy: -214.290 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.121 local terms energy: -136.082507 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.992 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: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -342.007846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007846 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -108.961 Base-Backbone interact. energy: 0.063 local terms energy: -130.617945 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -30.928 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -328.075768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.075768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.075768 (E_RNA) where: Base-Base interactions energy: -197.443 where: short stacking energy: -96.346 Base-Backbone interact. energy: -1.495 local terms energy: -129.137675 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -29.123 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -239.573643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.573643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.573643 (E_RNA) where: Base-Base interactions energy: -127.619 where: short stacking energy: -62.741 Base-Backbone interact. energy: -0.541 local terms energy: -111.413508 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -7.473 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -234.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.066464 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.493 local terms energy: -106.123130 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -11.802 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: 55 Temperature: 1.250000 Total energy: -146.996591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.996591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.996591 (E_RNA) where: Base-Base interactions energy: -52.473 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.526 local terms energy: -93.998462 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -8.438 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -192.087233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.087233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.087233 (E_RNA) where: Base-Base interactions energy: -99.011 where: short stacking energy: -52.312 Base-Backbone interact. energy: 0.991 local terms energy: -94.066311 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -4.327 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -138.794703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.794703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.794703 (E_RNA) where: Base-Base interactions energy: -53.914 where: short stacking energy: -43.755 Base-Backbone interact. energy: 3.202 local terms energy: -88.082020 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: 5.117 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -400.989920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.989920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.989920 (E_RNA) where: Base-Base interactions energy: -243.647 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.383 local terms energy: -156.960775 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -36.570 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -381.468518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.468518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.468518 (E_RNA) where: Base-Base interactions energy: -240.293 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.300 local terms energy: -140.876237 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -38.174 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -347.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.937827 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -121.021 Base-Backbone interact. energy: -0.742 local terms energy: -130.124612 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -16.221 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -340.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.753909 (E_RNA) where: Base-Base interactions energy: -212.204 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.242 local terms energy: -128.308027 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -36.566 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -319.749994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.749994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.749994 (E_RNA) where: Base-Base interactions energy: -202.661 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.337 local terms energy: -116.752387 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -24.345 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -250.372180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.372180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.372180 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -73.518 Base-Backbone interact. energy: -1.058 local terms energy: -117.217826 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -19.438 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -238.236571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.236571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.236571 (E_RNA) where: Base-Base interactions energy: -134.990 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.902 local terms energy: -102.343757 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -12.554 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: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -160.639270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.639270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.639270 (E_RNA) where: Base-Base interactions energy: -64.711 where: short stacking energy: -50.563 Base-Backbone interact. energy: -1.152 local terms energy: -94.776923 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -1.040 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -210.158655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.158655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158655 (E_RNA) where: Base-Base interactions energy: -108.450 where: short stacking energy: -57.267 Base-Backbone interact. energy: -1.311 local terms energy: -100.398130 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -7.308 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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -126.479955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.479955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.479955 (E_RNA) where: Base-Base interactions energy: -41.557 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.451 local terms energy: -84.471319 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -16.200 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -398.280051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.280051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.280051 (E_RNA) where: Base-Base interactions energy: -249.296 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.598 local terms energy: -148.386197 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -38.254 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -375.051812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.051812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051812 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -112.268 Base-Backbone interact. energy: -1.035 local terms energy: -159.249568 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -38.722 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -362.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.597413 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -124.569 Base-Backbone interact. energy: -0.201 local terms energy: -137.671479 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -32.029 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: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -336.522875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.522875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522875 (E_RNA) where: Base-Base interactions energy: -208.304 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.529 local terms energy: -127.690308 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -23.884 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -309.480899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.480899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.480899 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -90.583 Base-Backbone interact. energy: -1.151 local terms energy: -127.063323 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -26.230 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -239.999016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.999016 (E_RNA) where: Base-Base interactions energy: -128.394 where: short stacking energy: -78.363 Base-Backbone interact. energy: -0.629 local terms energy: -110.976232 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -10.875 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -241.896124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.896124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.896124 (E_RNA) where: Base-Base interactions energy: -132.445 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.126 local terms energy: -109.325040 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -14.184 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -228.651339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.651339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.651339 (E_RNA) where: Base-Base interactions energy: -142.956 where: short stacking energy: -53.912 Base-Backbone interact. energy: 1.257 local terms energy: -86.952680 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -4.597 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -146.723825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.723825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.723825 (E_RNA) where: Base-Base interactions energy: -58.571 where: short stacking energy: -28.282 Base-Backbone interact. energy: -0.887 local terms energy: -87.266654 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: 1.973 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -144.283066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.283066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.283066 (E_RNA) where: Base-Base interactions energy: -49.936 where: short stacking energy: -32.658 Base-Backbone interact. energy: -2.955 local terms energy: -91.391656 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -4.888 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -386.146965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.146965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.146965 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -122.508 Base-Backbone interact. energy: 1.401 local terms energy: -152.702864 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -35.310 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -393.910465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.910465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.910465 (E_RNA) where: Base-Base interactions energy: -238.674 where: short stacking energy: -118.273 Base-Backbone interact. energy: -1.202 local terms energy: -154.034199 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -35.399 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -359.312837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.312837 (E_RNA) where: Base-Base interactions energy: -220.185 where: short stacking energy: -121.471 Base-Backbone interact. energy: -1.808 local terms energy: -137.320325 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -35.393 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -360.206865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.206865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.206865 (E_RNA) where: Base-Base interactions energy: -214.133 where: short stacking energy: -114.959 Base-Backbone interact. energy: 0.370 local terms energy: -146.443964 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -32.459 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -310.535671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.535671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.535671 (E_RNA) where: Base-Base interactions energy: -187.810 where: short stacking energy: -96.033 Base-Backbone interact. energy: -2.256 local terms energy: -120.470343 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -29.585 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -256.905172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.905172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.905172 (E_RNA) where: Base-Base interactions energy: -145.221 where: short stacking energy: -86.573 Base-Backbone interact. energy: -0.600 local terms energy: -111.084143 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -13.848 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -263.043160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.043160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.043160 (E_RNA) where: Base-Base interactions energy: -159.052 where: short stacking energy: -90.707 Base-Backbone interact. energy: 0.087 local terms energy: -104.079021 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -10.388 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -171.524900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.524900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.524900 (E_RNA) where: Base-Base interactions energy: -81.058 where: short stacking energy: -53.738 Base-Backbone interact. energy: -0.409 local terms energy: -90.057255 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -134.206202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.206202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.206202 (E_RNA) where: Base-Base interactions energy: -57.599 where: short stacking energy: -43.797 Base-Backbone interact. energy: 0.228 local terms energy: -76.834521 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: 5.305 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -143.914854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.914854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914854 (E_RNA) where: Base-Base interactions energy: -61.032 where: short stacking energy: -56.941 Base-Backbone interact. energy: -0.612 local terms energy: -82.271450 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -5.640 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -405.590567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.590567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.590567 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -135.856 Base-Backbone interact. energy: -1.844 local terms energy: -158.974561 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.070 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: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -384.051783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.051783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.051783 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.128 local terms energy: -149.131172 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -30.545 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -373.468525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.468525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.468525 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -121.184 Base-Backbone interact. energy: -0.545 local terms energy: -132.739107 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -31.348 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -345.240591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.240591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.240591 (E_RNA) where: Base-Base interactions energy: -226.265 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.223 local terms energy: -118.753126 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -28.579 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -309.509630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.509630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.509630 (E_RNA) where: Base-Base interactions energy: -179.268 where: short stacking energy: -95.096 Base-Backbone interact. energy: -1.257 local terms energy: -128.984870 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -28.468 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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -283.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.488321 (E_RNA) where: Base-Base interactions energy: -172.456 where: short stacking energy: -87.982 Base-Backbone interact. energy: 1.011 local terms energy: -112.043920 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -11.980 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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -264.099644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.099644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.099644 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -79.601 Base-Backbone interact. energy: -0.710 local terms energy: -100.063425 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -9.207 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -206.350719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.350719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.350719 (E_RNA) where: Base-Base interactions energy: -102.263 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.315 local terms energy: -103.773001 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -7.480 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: 59 Temperature: 1.300000 Total energy: -149.290962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.290962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.290962 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -42.859 Base-Backbone interact. energy: -0.841 local terms energy: -85.059530 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -0.422 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: 59 Temperature: 1.350000 Total energy: -124.256708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256708 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -38.159 Base-Backbone interact. energy: -0.683 local terms energy: -82.339379 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -0.420 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -394.490260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.490260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.490260 (E_RNA) where: Base-Base interactions energy: -235.533 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.155 local terms energy: -158.801655 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -38.977 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -378.103860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.103860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.103860 (E_RNA) where: Base-Base interactions energy: -234.084 where: short stacking energy: -121.044 Base-Backbone interact. energy: -1.576 local terms energy: -142.444091 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -38.986 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -376.726143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.726143 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -114.711 Base-Backbone interact. energy: -2.291 local terms energy: -130.690332 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -30.761 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -344.589538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.589538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.589538 (E_RNA) where: Base-Base interactions energy: -208.316 where: short stacking energy: -120.628 Base-Backbone interact. energy: -0.644 local terms energy: -135.629148 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -30.519 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -304.539656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.539656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.539656 (E_RNA) where: Base-Base interactions energy: -193.704 where: short stacking energy: -92.909 Base-Backbone interact. energy: -1.905 local terms energy: -108.931086 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -21.695 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -324.063081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.063081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.063081 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.124 local terms energy: -129.815231 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -35.146 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -236.136562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.136562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.136562 (E_RNA) where: Base-Base interactions energy: -127.143 where: short stacking energy: -55.675 Base-Backbone interact. energy: 0.029 local terms energy: -109.021748 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -6.318 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -187.366280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.366280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.366280 (E_RNA) where: Base-Base interactions energy: -93.723 where: short stacking energy: -59.215 Base-Backbone interact. energy: -0.325 local terms energy: -93.317976 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -8.446 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -158.641239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.641239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.641239 (E_RNA) where: Base-Base interactions energy: -74.538 where: short stacking energy: -60.727 Base-Backbone interact. energy: -0.081 local terms energy: -84.021913 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -1.337 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -130.796817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.796817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.796817 (E_RNA) where: Base-Base interactions energy: -48.308 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.520 local terms energy: -81.968434 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -0.715 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: 61 Temperature: 0.900000 Total energy: -365.242599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.242599 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.704 local terms energy: -140.966868 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -33.709 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -394.009900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.009900 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.766 local terms energy: -151.815781 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -35.118 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -363.501665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.501665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.501665 (E_RNA) where: Base-Base interactions energy: -226.620 where: short stacking energy: -117.907 Base-Backbone interact. energy: 0.533 local terms energy: -137.415164 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.267 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -316.556929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.556929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.556929 (E_RNA) where: Base-Base interactions energy: -189.520 where: short stacking energy: -101.515 Base-Backbone interact. energy: -1.149 local terms energy: -125.887458 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -25.489 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -328.409106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.409106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.409106 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -111.081 Base-Backbone interact. energy: 1.120 local terms energy: -129.039753 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -30.739 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -290.052892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.052892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.052892 (E_RNA) where: Base-Base interactions energy: -166.420 where: short stacking energy: -86.989 Base-Backbone interact. energy: -0.312 local terms energy: -123.321126 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -19.242 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -243.868492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.868492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.868492 (E_RNA) where: Base-Base interactions energy: -140.129 where: short stacking energy: -80.293 Base-Backbone interact. energy: 1.784 local terms energy: -105.523160 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -8.110 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: 61 Temperature: 1.250000 Total energy: -191.802624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.802624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.802624 (E_RNA) where: Base-Base interactions energy: -89.148 where: short stacking energy: -55.713 Base-Backbone interact. energy: -1.686 local terms energy: -100.968684 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -7.603 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -155.458851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.458851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.458851 (E_RNA) where: Base-Base interactions energy: -69.203 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.488 local terms energy: -85.768356 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 5.349 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -133.805279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.805279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.805279 (E_RNA) where: Base-Base interactions energy: -48.796 where: short stacking energy: -39.345 Base-Backbone interact. energy: 1.930 local terms energy: -86.938513 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: 1.982 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -384.270012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.270012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.270012 (E_RNA) where: Base-Base interactions energy: -238.225 where: short stacking energy: -137.855 Base-Backbone interact. energy: -1.074 local terms energy: -144.970314 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -38.606 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: 62 Temperature: 0.950000 Total energy: -357.161352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161352 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -128.997 Base-Backbone interact. energy: -1.127 local terms energy: -140.056343 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -36.547 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -368.178054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.178054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.178054 (E_RNA) where: Base-Base interactions energy: -228.281 where: short stacking energy: -112.899 Base-Backbone interact. energy: -0.889 local terms energy: -139.008133 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -28.344 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -301.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.016882 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -96.750 Base-Backbone interact. energy: -1.233 local terms energy: -125.021815 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -24.767 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: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -292.696487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.696487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.696487 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.089 local terms energy: -118.843110 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -21.192 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -303.193461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.193461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.193461 (E_RNA) where: Base-Base interactions energy: -171.632 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.326 local terms energy: -131.234966 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -34.623 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -242.604862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.604862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.604862 (E_RNA) where: Base-Base interactions energy: -142.124 where: short stacking energy: -72.633 Base-Backbone interact. energy: -2.328 local terms energy: -98.152618 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -4.715 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -161.365034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.365034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.365034 (E_RNA) where: Base-Base interactions energy: -60.788 where: short stacking energy: -37.195 Base-Backbone interact. energy: -0.341 local terms energy: -100.236038 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -2.926 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -146.920121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.920121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.920121 (E_RNA) where: Base-Base interactions energy: -55.843 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.125 local terms energy: -90.952367 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -1.617 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -143.057086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.057086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.057086 (E_RNA) where: Base-Base interactions energy: -49.006 where: short stacking energy: -46.634 Base-Backbone interact. energy: -0.503 local terms energy: -93.548284 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: 4.732 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -384.951503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.951503 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.249 local terms energy: -148.176833 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.183 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -378.313822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313822 (E_RNA) where: Base-Base interactions energy: -227.849 where: short stacking energy: -116.095 Base-Backbone interact. energy: -1.684 local terms energy: -148.780810 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -34.623 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -393.664020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.664020 (E_RNA) where: Base-Base interactions energy: -242.740 where: short stacking energy: -119.681 Base-Backbone interact. energy: -2.653 local terms energy: -148.271139 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.303 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -317.467163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.467163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.467163 (E_RNA) where: Base-Base interactions energy: -185.990 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.472 local terms energy: -131.005445 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -28.646 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -275.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.999961 (E_RNA) where: Base-Base interactions energy: -155.935 where: short stacking energy: -79.132 Base-Backbone interact. energy: -0.295 local terms energy: -119.770898 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -17.437 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -297.722544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.722544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.722544 (E_RNA) where: Base-Base interactions energy: -182.107 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.070 local terms energy: -115.545495 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -25.832 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -249.279463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.279463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.279463 (E_RNA) where: Base-Base interactions energy: -153.579 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.158 local terms energy: -95.543147 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -16.501 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -143.951685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.951685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.951685 (E_RNA) where: Base-Base interactions energy: -43.069 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.652 local terms energy: -100.230817 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -3.465 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: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -146.319043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.319043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.319043 (E_RNA) where: Base-Base interactions energy: -69.091 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.570 local terms energy: -76.657235 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: 5.298 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -130.360484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.360484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.360484 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -48.752 Base-Backbone interact. energy: -0.277 local terms energy: -79.323001 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.452 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -391.693795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.693795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.693795 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -127.703 Base-Backbone interact. energy: -1.061 local terms energy: -147.387275 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -38.159 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -368.069943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.069943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.069943 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.340 local terms energy: -142.307913 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -33.799 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -383.922308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922308 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -97.808 Base-Backbone interact. energy: -1.777 local terms energy: -140.514591 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -30.556 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -311.345003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.345003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.345003 (E_RNA) where: Base-Base interactions energy: -177.582 where: short stacking energy: -91.820 Base-Backbone interact. energy: -1.026 local terms energy: -132.736258 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -27.557 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -316.244356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.244356 (E_RNA) where: Base-Base interactions energy: -194.328 where: short stacking energy: -97.902 Base-Backbone interact. energy: -1.012 local terms energy: -120.903987 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -20.307 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -276.936169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.936169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.936169 (E_RNA) where: Base-Base interactions energy: -161.297 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.373 local terms energy: -115.266370 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -13.745 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: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -257.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.727533 (E_RNA) where: Base-Base interactions energy: -151.107 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.097 local terms energy: -106.523946 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -159.247139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.247139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.247139 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -53.780 Base-Backbone interact. energy: 1.115 local terms energy: -93.248806 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -0.851 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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -151.475515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.475515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.475515 (E_RNA) where: Base-Base interactions energy: -44.400 where: short stacking energy: -41.213 Base-Backbone interact. energy: 2.226 local terms energy: -109.301458 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -3.274 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -148.858290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.858290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.858290 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -33.337 Base-Backbone interact. energy: 1.558 local terms energy: -102.866020 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -0.750 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -386.422770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.422770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.422770 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -133.851 Base-Backbone interact. energy: -3.400 local terms energy: -137.666999 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.395 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -407.075387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.075387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.075387 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -112.289 Base-Backbone interact. energy: -1.107 local terms energy: -149.595258 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -34.773 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -371.429600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.429600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.429600 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.156 local terms energy: -144.946795 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -32.970 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -337.064184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.064184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.064184 (E_RNA) where: Base-Base interactions energy: -204.077 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.231 local terms energy: -132.755404 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -30.162 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -309.402700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.402700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.402700 (E_RNA) where: Base-Base interactions energy: -183.169 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.479 local terms energy: -125.754449 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -21.974 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -293.672961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.672961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.672961 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.623 local terms energy: -124.152308 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -18.199 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: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -252.662498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.662498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.662498 (E_RNA) where: Base-Base interactions energy: -143.245 where: short stacking energy: -61.040 Base-Backbone interact. energy: -1.413 local terms energy: -108.005100 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -11.723 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -171.478201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.478201 (E_RNA) where: Base-Base interactions energy: -73.992 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.422 local terms energy: -97.064645 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -7.414 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -137.854450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.854450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.854450 (E_RNA) where: Base-Base interactions energy: -56.421 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.468 local terms energy: -80.965113 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: 2.486 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -151.498386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.498386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.498386 (E_RNA) where: Base-Base interactions energy: -56.861 where: short stacking energy: -52.367 Base-Backbone interact. energy: -0.509 local terms energy: -94.128087 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -6.857 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -393.978880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.978880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.978880 (E_RNA) where: Base-Base interactions energy: -239.741 where: short stacking energy: -139.600 Base-Backbone interact. energy: -1.635 local terms energy: -152.603028 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -35.041 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -368.347228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347228 (E_RNA) where: Base-Base interactions energy: -227.371 where: short stacking energy: -124.881 Base-Backbone interact. energy: -0.413 local terms energy: -140.562706 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -35.446 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -357.909347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.909347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909347 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.201 local terms energy: -144.883324 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -30.470 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -334.398626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398626 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -107.355 Base-Backbone interact. energy: -1.197 local terms energy: -137.779140 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -32.798 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -315.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.520815 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.211 local terms energy: -118.175724 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -25.381 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -274.484677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.484677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.484677 (E_RNA) where: Base-Base interactions energy: -154.192 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.733 local terms energy: -119.559270 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -20.179 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -254.394914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.394914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.394914 (E_RNA) where: Base-Base interactions energy: -135.711 where: short stacking energy: -73.390 Base-Backbone interact. energy: -1.500 local terms energy: -117.183741 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -14.811 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -158.911087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.911087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.911087 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.544 local terms energy: -100.282065 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -3.912 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -142.920442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.920442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.920442 (E_RNA) where: Base-Base interactions energy: -59.393 where: short stacking energy: -42.005 Base-Backbone interact. energy: -0.408 local terms energy: -83.119703 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: 1.884 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -133.088892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.088892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.088892 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -34.400 Base-Backbone interact. energy: -2.553 local terms energy: -93.044692 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: 2.974 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -397.628325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628325 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -114.066 Base-Backbone interact. energy: -1.652 local terms energy: -151.356789 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -32.814 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -366.167899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.167899 (E_RNA) where: Base-Base interactions energy: -221.307 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.088 local terms energy: -144.773223 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -32.317 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -361.913375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.913375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.913375 (E_RNA) where: Base-Base interactions energy: -221.495 where: short stacking energy: -120.760 Base-Backbone interact. energy: -1.179 local terms energy: -139.239274 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -31.778 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -359.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.552403 (E_RNA) where: Base-Base interactions energy: -215.493 where: short stacking energy: -117.516 Base-Backbone interact. energy: -0.861 local terms energy: -143.198267 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -28.888 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -302.190229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.190229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.190229 (E_RNA) where: Base-Base interactions energy: -171.897 where: short stacking energy: -92.713 Base-Backbone interact. energy: -0.348 local terms energy: -129.945289 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -17.970 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -279.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.815940 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.313 local terms energy: -113.887483 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -24.778 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -295.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748610 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -85.657 Base-Backbone interact. energy: 8.224 local terms energy: -121.210793 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -11.082 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -153.605466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.605466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.605466 (E_RNA) where: Base-Base interactions energy: -53.033 where: short stacking energy: -51.708 Base-Backbone interact. energy: 2.885 local terms energy: -103.457530 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -0.884 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: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -150.928124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.928124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.928124 (E_RNA) where: Base-Base interactions energy: -52.164 where: short stacking energy: -50.447 Base-Backbone interact. energy: -0.533 local terms energy: -98.231157 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -1.997 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -146.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.432438 (E_RNA) where: Base-Base interactions energy: -62.620 where: short stacking energy: -54.823 Base-Backbone interact. energy: -0.814 local terms energy: -82.998469 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -1.231 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -396.770550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.770550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.770550 (E_RNA) where: Base-Base interactions energy: -249.927 where: short stacking energy: -132.615 Base-Backbone interact. energy: -2.316 local terms energy: -144.527937 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.419 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: 68 Temperature: 0.950000 Total energy: -377.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.650784 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -134.905 Base-Backbone interact. energy: -0.049 local terms energy: -136.653939 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.935 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -352.122386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.122386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.122386 (E_RNA) where: Base-Base interactions energy: -201.558 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.558 local terms energy: -150.006768 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -34.013 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: 68 Temperature: 1.050000 Total energy: -375.384097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.384097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384097 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.797 local terms energy: -135.514576 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -34.114 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -316.861243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.861243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.861243 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -96.757 Base-Backbone interact. energy: -1.090 local terms energy: -132.271454 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -27.078 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -276.857539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.857539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.857539 (E_RNA) where: Base-Base interactions energy: -153.946 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.067 local terms energy: -122.844511 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -26.075 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -281.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.700949 (E_RNA) where: Base-Base interactions energy: -173.440 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.666 local terms energy: -107.594332 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -18.623 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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -152.189464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.189464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.189464 (E_RNA) where: Base-Base interactions energy: -61.700 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.481 local terms energy: -90.007658 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: 3.376 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: 68 Temperature: 1.300000 Total energy: -143.668449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.668449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.668449 (E_RNA) where: Base-Base interactions energy: -50.327 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.192 local terms energy: -93.150148 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -5.055 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: 68 Temperature: 1.350000 Total energy: -134.246788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.246788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.246788 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -35.173 Base-Backbone interact. energy: 0.362 local terms energy: -88.154615 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: 3.246 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -425.778692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.778692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.778692 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -120.978 Base-Backbone interact. energy: -2.766 local terms energy: -152.125934 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -33.247 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -358.864475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.864475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.864475 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.632 local terms energy: -137.443882 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -27.428 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -351.671233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.671233 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.275 local terms energy: -139.401851 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -34.420 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -375.338793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.338793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.338793 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.103 local terms energy: -135.094464 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -18.804 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -303.095860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.095860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.095860 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -86.950 Base-Backbone interact. energy: -0.635 local terms energy: -125.054574 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -21.769 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -290.582960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.582960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.582960 (E_RNA) where: Base-Base interactions energy: -164.102 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.502 local terms energy: -125.979589 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.014 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -266.707891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.707891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.707891 (E_RNA) where: Base-Base interactions energy: -153.912 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.274 local terms energy: -112.521651 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -15.967 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -159.498934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.498934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.498934 (E_RNA) where: Base-Base interactions energy: -56.847 where: short stacking energy: -52.593 Base-Backbone interact. energy: -0.942 local terms energy: -101.710301 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.026 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -136.466991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.466991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.466991 (E_RNA) where: Base-Base interactions energy: -42.317 where: short stacking energy: -37.983 Base-Backbone interact. energy: -0.209 local terms energy: -93.941199 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -5.317 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -144.886156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.886156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.886156 (E_RNA) where: Base-Base interactions energy: -71.648 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.584 local terms energy: -72.653853 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: 3.941 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: 70 Temperature: 0.900000 Total energy: -440.965214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965214 (E_RNA) where: Base-Base interactions energy: -293.715 where: short stacking energy: -139.143 Base-Backbone interact. energy: -1.754 local terms energy: -145.495797 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.041 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -360.085117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.085117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.085117 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -116.302 Base-Backbone interact. energy: -1.211 local terms energy: -139.115758 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -29.077 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -387.308306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.308306 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.832 local terms energy: -131.365718 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -26.890 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -329.915933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915933 (E_RNA) where: Base-Base interactions energy: -196.400 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.045 local terms energy: -133.470921 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -30.877 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -297.742639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.742639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.742639 (E_RNA) where: Base-Base interactions energy: -173.324 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.727 local terms energy: -123.691280 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -29.550 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -288.008414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.008414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.008414 (E_RNA) where: Base-Base interactions energy: -165.336 where: short stacking energy: -93.905 Base-Backbone interact. energy: 1.136 local terms energy: -123.808355 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -14.618 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -261.762788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.762788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.762788 (E_RNA) where: Base-Base interactions energy: -152.098 where: short stacking energy: -69.612 Base-Backbone interact. energy: 0.420 local terms energy: -110.084361 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -12.988 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -161.148759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.148759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.148759 (E_RNA) where: Base-Base interactions energy: -73.640 where: short stacking energy: -54.674 Base-Backbone interact. energy: 0.194 local terms energy: -87.703311 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -4.428 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: 70 Temperature: 1.300000 Total energy: -139.541055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541055 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -37.381 Base-Backbone interact. energy: -0.542 local terms energy: -90.577256 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: 0.304 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -132.592571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.592571 (E_RNA) where: Base-Base interactions energy: -52.098 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.617 local terms energy: -79.878152 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: 10.442 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -424.938949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.938949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.938949 (E_RNA) where: Base-Base interactions energy: -287.130 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.480 local terms energy: -137.328427 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -31.187 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -393.541252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.541252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.541252 (E_RNA) where: Base-Base interactions energy: -247.390 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.387 local terms energy: -145.763442 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -33.896 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -360.644767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.644767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.644767 (E_RNA) where: Base-Base interactions energy: -223.749 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.011 local terms energy: -136.884467 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -27.980 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -333.291168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.291168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.291168 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -110.639 Base-Backbone interact. energy: -1.152 local terms energy: -136.497681 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -32.883 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -346.493839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493839 (E_RNA) where: Base-Base interactions energy: -217.636 where: short stacking energy: -109.096 Base-Backbone interact. energy: 0.283 local terms energy: -129.140146 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -28.550 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -285.976319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.976319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.976319 (E_RNA) where: Base-Base interactions energy: -176.948 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.702 local terms energy: -108.326503 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -16.701 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -247.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.517985 (E_RNA) where: Base-Base interactions energy: -139.386 where: short stacking energy: -72.560 Base-Backbone interact. energy: -0.832 local terms energy: -107.299803 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -8.845 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -155.998485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.998485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.998485 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.498 local terms energy: -102.255543 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: 2.158 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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -137.539325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.539325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.539325 (E_RNA) where: Base-Base interactions energy: -46.800 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.180 local terms energy: -90.558996 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: 1.281 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -143.500550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.500550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.500550 (E_RNA) where: Base-Base interactions energy: -61.319 where: short stacking energy: -48.511 Base-Backbone interact. energy: -0.654 local terms energy: -81.526753 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -6.598 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -413.127724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.127724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.127724 (E_RNA) where: Base-Base interactions energy: -262.237 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.312 local terms energy: -150.577881 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -36.108 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -401.476625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.476625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.476625 (E_RNA) where: Base-Base interactions energy: -256.675 where: short stacking energy: -128.245 Base-Backbone interact. energy: -2.962 local terms energy: -141.840454 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.878 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -342.561976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.561976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.561976 (E_RNA) where: Base-Base interactions energy: -220.409 where: short stacking energy: -103.132 Base-Backbone interact. energy: -1.218 local terms energy: -120.935550 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.608 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -306.544538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.544538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.544538 (E_RNA) where: Base-Base interactions energy: -173.993 where: short stacking energy: -97.051 Base-Backbone interact. energy: 0.644 local terms energy: -133.195668 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -25.388 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -331.429556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.429556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.429556 (E_RNA) where: Base-Base interactions energy: -214.494 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.598 local terms energy: -116.337211 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -27.421 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -275.347945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.347945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.347945 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.794 local terms energy: -121.843698 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -17.969 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -244.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.920803 (E_RNA) where: Base-Base interactions energy: -144.676 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.628 local terms energy: -99.616784 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -11.758 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -173.329176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.329176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.329176 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -58.748 Base-Backbone interact. energy: -0.496 local terms energy: -92.046677 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -4.203 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -146.980255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.980255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.980255 (E_RNA) where: Base-Base interactions energy: -56.073 where: short stacking energy: -54.097 Base-Backbone interact. energy: 0.040 local terms energy: -90.947194 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -11.635 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -132.398644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.398644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.398644 (E_RNA) where: Base-Base interactions energy: -44.969 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.630 local terms energy: -86.799961 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -4.812 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -417.272531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.272531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.272531 (E_RNA) where: Base-Base interactions energy: -267.110 where: short stacking energy: -140.215 Base-Backbone interact. energy: 0.398 local terms energy: -150.560323 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.980 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -403.048879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.048879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.048879 (E_RNA) where: Base-Base interactions energy: -251.929 where: short stacking energy: -119.660 Base-Backbone interact. energy: -2.285 local terms energy: -148.834904 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -33.278 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -339.891777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.891777 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.607 local terms energy: -132.085696 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -24.135 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: 73 Temperature: 1.050000 Total energy: -367.822447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.822447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.822447 (E_RNA) where: Base-Base interactions energy: -230.696 where: short stacking energy: -127.132 Base-Backbone interact. energy: -0.633 local terms energy: -136.493182 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -34.815 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: 73 Temperature: 1.100000 Total energy: -318.250999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.250999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250999 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.520 local terms energy: -126.999593 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -28.307 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -272.112209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.112209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.112209 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.091 local terms energy: -122.885575 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -19.192 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -260.021590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.021590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.021590 (E_RNA) where: Base-Base interactions energy: -154.102 where: short stacking energy: -77.099 Base-Backbone interact. energy: -1.244 local terms energy: -104.675851 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -17.136 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: 73 Temperature: 1.250000 Total energy: -175.785022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.785022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.785022 (E_RNA) where: Base-Base interactions energy: -68.584 where: short stacking energy: -53.386 Base-Backbone interact. energy: -1.349 local terms energy: -105.851968 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -9.798 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -158.676615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.676615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.676615 (E_RNA) where: Base-Base interactions energy: -67.822 where: short stacking energy: -44.620 Base-Backbone interact. energy: 0.941 local terms energy: -91.795021 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -4.243 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -140.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.670735 (E_RNA) where: Base-Base interactions energy: -47.198 where: short stacking energy: -42.106 Base-Backbone interact. energy: -0.271 local terms energy: -93.201946 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -3.985 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -415.086561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.086561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.086561 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -132.306 Base-Backbone interact. energy: -2.422 local terms energy: -145.325476 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -39.995 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: 74 Temperature: 0.950000 Total energy: -378.942627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.942627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942627 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.177 local terms energy: -144.023427 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -31.495 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -373.523084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.523084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.523084 (E_RNA) where: Base-Base interactions energy: -226.913 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.537 local terms energy: -146.073006 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.243 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -313.024085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.024085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.024085 (E_RNA) where: Base-Base interactions energy: -187.977 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.557 local terms energy: -124.490501 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -26.489 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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -298.477283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.477283 (E_RNA) where: Base-Base interactions energy: -177.008 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.234 local terms energy: -121.235383 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -27.608 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -262.721220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.721220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.721220 (E_RNA) where: Base-Base interactions energy: -138.645 where: short stacking energy: -66.865 Base-Backbone interact. energy: -0.350 local terms energy: -123.726303 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.105 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -257.316940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.316940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.316940 (E_RNA) where: Base-Base interactions energy: -142.848 where: short stacking energy: -83.677 Base-Backbone interact. energy: -0.839 local terms energy: -113.629907 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -19.640 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: 74 Temperature: 1.250000 Total energy: -167.037524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.037524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.037524 (E_RNA) where: Base-Base interactions energy: -62.861 where: short stacking energy: -50.123 Base-Backbone interact. energy: -1.300 local terms energy: -102.876657 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -6.180 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -134.733108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.733108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.733108 (E_RNA) where: Base-Base interactions energy: -34.623 where: short stacking energy: -28.955 Base-Backbone interact. energy: -0.264 local terms energy: -99.845847 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -1.410 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -131.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.974745 (E_RNA) where: Base-Base interactions energy: -43.647 where: short stacking energy: -43.309 Base-Backbone interact. energy: -2.126 local terms energy: -86.200915 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: 4.119 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -427.108532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.108532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.108532 (E_RNA) where: Base-Base interactions energy: -269.889 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.736 local terms energy: -156.482858 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -41.537 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -409.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413747 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -129.399 Base-Backbone interact. energy: -2.446 local terms energy: -148.070784 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -39.423 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -379.930361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930361 (E_RNA) where: Base-Base interactions energy: -243.308 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.375 local terms energy: -136.246798 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -31.142 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -307.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002958 (E_RNA) where: Base-Base interactions energy: -173.874 where: short stacking energy: -93.959 Base-Backbone interact. energy: -0.924 local terms energy: -132.204523 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -24.969 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -301.880062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.880062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.880062 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.088 local terms energy: -123.018306 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -20.924 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -282.751195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.751195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.751195 (E_RNA) where: Base-Base interactions energy: -174.144 where: short stacking energy: -84.995 Base-Backbone interact. energy: 0.192 local terms energy: -108.798338 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -18.161 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -254.321893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.321893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.321893 (E_RNA) where: Base-Base interactions energy: -144.952 where: short stacking energy: -79.862 Base-Backbone interact. energy: 1.681 local terms energy: -111.050240 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -9.318 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -146.225503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.225503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.225503 (E_RNA) where: Base-Base interactions energy: -49.851 where: short stacking energy: -49.851 Base-Backbone interact. energy: -0.565 local terms energy: -95.810211 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -4.070 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -141.758166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.758166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.758166 (E_RNA) where: Base-Base interactions energy: -60.623 where: short stacking energy: -43.303 Base-Backbone interact. energy: 1.237 local terms energy: -82.372073 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: 5.865 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -142.605505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.605505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.605505 (E_RNA) where: Base-Base interactions energy: -52.850 where: short stacking energy: -48.667 Base-Backbone interact. energy: -0.243 local terms energy: -89.512041 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -2.279 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: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -417.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.524233 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.666 local terms energy: -147.277475 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.108 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -407.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.915117 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -122.483 Base-Backbone interact. energy: -1.068 local terms energy: -146.638567 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -30.546 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -374.488558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.488558 (E_RNA) where: Base-Base interactions energy: -229.676 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.387 local terms energy: -144.425554 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -35.570 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -330.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.576234 (E_RNA) where: Base-Base interactions energy: -211.280 where: short stacking energy: -114.630 Base-Backbone interact. energy: -1.483 local terms energy: -117.812733 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -31.655 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -306.289749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.289749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.289749 (E_RNA) where: Base-Base interactions energy: -176.282 where: short stacking energy: -100.218 Base-Backbone interact. energy: -1.069 local terms energy: -128.939159 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -27.709 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -260.338520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.338520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.338520 (E_RNA) where: Base-Base interactions energy: -149.603 where: short stacking energy: -82.577 Base-Backbone interact. energy: 0.550 local terms energy: -111.285267 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -14.095 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -149.411480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.411480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.411480 (E_RNA) where: Base-Base interactions energy: -52.376 where: short stacking energy: -52.376 Base-Backbone interact. energy: 1.257 local terms energy: -98.292786 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -3.859 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -256.610010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.610010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.610010 (E_RNA) where: Base-Base interactions energy: -135.298 where: short stacking energy: -73.816 Base-Backbone interact. energy: -1.181 local terms energy: -120.131592 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -21.302 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -166.914280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.914280 (E_RNA) where: Base-Base interactions energy: -59.314 where: short stacking energy: -52.273 Base-Backbone interact. energy: -0.744 local terms energy: -106.855431 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -10.021 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -149.284566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.284566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.284566 (E_RNA) where: Base-Base interactions energy: -59.946 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.344 local terms energy: -88.994145 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: 1.886 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: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -402.684690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.684690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.684690 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.316 local terms energy: -142.726634 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -31.706 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: 77 Temperature: 0.950000 Total energy: -406.403665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.403665 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -128.303 Base-Backbone interact. energy: 0.421 local terms energy: -150.821521 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -36.385 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -344.245469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.245469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.245469 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -108.353 Base-Backbone interact. energy: -1.346 local terms energy: -148.301772 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -30.002 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -354.611189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.611189 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -110.181 Base-Backbone interact. energy: 0.217 local terms energy: -131.259087 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -33.945 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -286.912949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.912949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.912949 (E_RNA) where: Base-Base interactions energy: -165.456 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.168 local terms energy: -121.288642 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -24.433 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -278.709515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.709515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.709515 (E_RNA) where: Base-Base interactions energy: -153.560 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.383 local terms energy: -124.766664 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -22.871 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -165.380302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.380302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.380302 (E_RNA) where: Base-Base interactions energy: -62.516 where: short stacking energy: -57.367 Base-Backbone interact. energy: 0.720 local terms energy: -103.584158 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -1.856 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -252.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.499204 (E_RNA) where: Base-Base interactions energy: -152.806 where: short stacking energy: -68.719 Base-Backbone interact. energy: 1.329 local terms energy: -101.022264 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -10.634 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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -150.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.016612 (E_RNA) where: Base-Base interactions energy: -54.712 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.388 local terms energy: -94.916657 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -1.331 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -145.159120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.159120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.159120 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -47.369 Base-Backbone interact. energy: -1.203 local terms energy: -90.500452 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -3.860 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -411.850620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.850620 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -137.378 Base-Backbone interact. energy: -1.257 local terms energy: -145.190060 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -35.475 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -390.211715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.211715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.211715 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -125.482 Base-Backbone interact. energy: -1.363 local terms energy: -145.269809 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -32.815 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: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -360.083419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.083419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.083419 (E_RNA) where: Base-Base interactions energy: -217.301 where: short stacking energy: -118.860 Base-Backbone interact. energy: -1.427 local terms energy: -141.355723 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -29.188 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -337.604429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.604429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.604429 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -120.400 Base-Backbone interact. energy: -0.135 local terms energy: -145.979824 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.001 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -284.731336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.731336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.731336 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -94.458 Base-Backbone interact. energy: 1.235 local terms energy: -113.679645 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -19.183 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -260.251490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.251490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.251490 (E_RNA) where: Base-Base interactions energy: -140.733 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.516 local terms energy: -119.002705 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -11.624 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -278.339732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.339732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.339732 (E_RNA) where: Base-Base interactions energy: -155.976 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.836 local terms energy: -121.528031 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -18.799 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -225.096160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.096160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096160 (E_RNA) where: Base-Base interactions energy: -119.811 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.650 local terms energy: -104.635669 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -14.316 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -133.915871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.915871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.915871 (E_RNA) where: Base-Base interactions energy: -57.357 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.116 local terms energy: -76.443559 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: 6.403 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -132.092718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.092718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.092718 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -40.930 Base-Backbone interact. energy: 0.418 local terms energy: -90.084193 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -1.900 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -424.248333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.248333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.248333 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.977 local terms energy: -162.792969 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 0.950000 Total energy: -383.421460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.421460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.421460 (E_RNA) where: Base-Base interactions energy: -241.932 where: short stacking energy: -128.132 Base-Backbone interact. energy: 0.668 local terms energy: -142.157653 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -30.045 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: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -396.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.156650 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -134.613 Base-Backbone interact. energy: 0.299 local terms energy: -142.520849 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.927 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -322.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.552274 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -99.611 Base-Backbone interact. energy: -0.028 local terms energy: -121.889094 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -30.292 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -283.762480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.762480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.762480 (E_RNA) where: Base-Base interactions energy: -156.227 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.159 local terms energy: -127.377277 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -22.135 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -260.470637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.470637 (E_RNA) where: Base-Base interactions energy: -152.349 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.387 local terms energy: -107.734353 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -16.414 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -254.217371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.217371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.217371 (E_RNA) where: Base-Base interactions energy: -147.834 where: short stacking energy: -78.046 Base-Backbone interact. energy: 0.186 local terms energy: -106.569302 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -11.290 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -184.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.322240 (E_RNA) where: Base-Base interactions energy: -81.606 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.454 local terms energy: -102.262851 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -4.467 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -148.960319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.960319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.960319 (E_RNA) where: Base-Base interactions energy: -49.129 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.732 local terms energy: -99.098640 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: 2.219 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -138.279392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.279392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.279392 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -39.084 Base-Backbone interact. energy: -0.519 local terms energy: -97.990100 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: 1.778 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -429.628656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.628656 (E_RNA) where: Base-Base interactions energy: -275.537 where: short stacking energy: -134.622 Base-Backbone interact. energy: -1.075 local terms energy: -153.016484 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -36.893 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: 80 Temperature: 0.950000 Total energy: -382.493002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.493002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493002 (E_RNA) where: Base-Base interactions energy: -244.985 where: short stacking energy: -123.308 Base-Backbone interact. energy: 2.354 local terms energy: -139.861798 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -29.962 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -337.205101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.205101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.205101 (E_RNA) where: Base-Base interactions energy: -207.488 where: short stacking energy: -106.837 Base-Backbone interact. energy: -0.221 local terms energy: -129.496058 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -28.556 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -316.449042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.449042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.449042 (E_RNA) where: Base-Base interactions energy: -193.299 where: short stacking energy: -101.979 Base-Backbone interact. energy: 0.043 local terms energy: -123.193184 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -26.618 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -279.562237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.562237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.562237 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.063 local terms energy: -121.790807 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -18.122 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -291.653096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.653096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.653096 (E_RNA) where: Base-Base interactions energy: -171.448 where: short stacking energy: -89.497 Base-Backbone interact. energy: -2.577 local terms energy: -117.628844 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -25.871 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -262.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.361633 (E_RNA) where: Base-Base interactions energy: -148.038 where: short stacking energy: -80.905 Base-Backbone interact. energy: 0.013 local terms energy: -114.336153 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -17.598 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: 80 Temperature: 1.250000 Total energy: -165.070609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.070609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.070609 (E_RNA) where: Base-Base interactions energy: -61.190 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.911 local terms energy: -102.969720 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -6.742 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -147.822841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822841 (E_RNA) where: Base-Base interactions energy: -59.651 where: short stacking energy: -52.053 Base-Backbone interact. energy: -0.449 local terms energy: -87.723326 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -1.758 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -136.634040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.634040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.634040 (E_RNA) where: Base-Base interactions energy: -54.085 where: short stacking energy: -40.047 Base-Backbone interact. energy: 0.541 local terms energy: -83.090671 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -0.375 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -425.005452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.005452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.005452 (E_RNA) where: Base-Base interactions energy: -270.493 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.902 local terms energy: -153.610229 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -36.831 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -378.062618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.062618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.062618 (E_RNA) where: Base-Base interactions energy: -229.164 where: short stacking energy: -115.735 Base-Backbone interact. energy: -1.217 local terms energy: -147.682215 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -34.832 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -342.649994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.649994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.649994 (E_RNA) where: Base-Base interactions energy: -205.202 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.034 local terms energy: -137.413628 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -34.005 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -317.090735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.090735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.090735 (E_RNA) where: Base-Base interactions energy: -194.164 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.766 local terms energy: -122.161244 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.135 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -279.443391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.443391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.443391 (E_RNA) where: Base-Base interactions energy: -152.194 where: short stacking energy: -88.673 Base-Backbone interact. energy: -1.498 local terms energy: -125.751748 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -20.329 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -280.040084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.040084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.040084 (E_RNA) where: Base-Base interactions energy: -163.593 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.162 local terms energy: -116.285425 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -21.503 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -277.566661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.566661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.566661 (E_RNA) where: Base-Base interactions energy: -164.285 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.515 local terms energy: -112.767129 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -20.683 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -150.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.532216 (E_RNA) where: Base-Base interactions energy: -46.077 where: short stacking energy: -46.017 Base-Backbone interact. energy: 0.234 local terms energy: -104.688694 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -4.246 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: 81 Temperature: 1.300000 Total energy: -154.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.538803 (E_RNA) where: Base-Base interactions energy: -70.343 where: short stacking energy: -45.696 Base-Backbone interact. energy: 0.567 local terms energy: -84.763154 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -3.015 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -131.039362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.039362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.039362 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -36.080 Base-Backbone interact. energy: -1.276 local terms energy: -85.030293 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: 10.040 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -414.290869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.290869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.290869 (E_RNA) where: Base-Base interactions energy: -263.782 where: short stacking energy: -141.158 Base-Backbone interact. energy: -2.280 local terms energy: -148.228581 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -38.917 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: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -396.097662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.097662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.097662 (E_RNA) where: Base-Base interactions energy: -249.866 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.116 local terms energy: -146.115670 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.684 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -354.010674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.010674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.010674 (E_RNA) where: Base-Base interactions energy: -217.636 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.952 local terms energy: -135.422913 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -32.400 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -357.363832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.363832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363832 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -121.690 Base-Backbone interact. energy: 0.607 local terms energy: -138.439965 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -36.369 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -282.935801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.935801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935801 (E_RNA) where: Base-Base interactions energy: -167.387 where: short stacking energy: -89.319 Base-Backbone interact. energy: -0.682 local terms energy: -114.867365 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -15.935 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -261.377892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.377892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.377892 (E_RNA) where: Base-Base interactions energy: -140.279 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.113 local terms energy: -120.985784 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -21.068 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -280.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036638 (E_RNA) where: Base-Base interactions energy: -171.349 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.163 local terms energy: -108.523861 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -22.329 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -164.068783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.068783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.068783 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -48.324 Base-Backbone interact. energy: -0.630 local terms energy: -107.804521 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -10.034 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -141.011053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.011053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.011053 (E_RNA) where: Base-Base interactions energy: -45.301 where: short stacking energy: -39.570 Base-Backbone interact. energy: -0.783 local terms energy: -94.927813 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -0.950 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -144.402521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.402521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.402521 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -52.730 Base-Backbone interact. energy: -0.258 local terms energy: -89.629896 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -5.071 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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -401.854704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.854704 (E_RNA) where: Base-Base interactions energy: -254.381 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.951 local terms energy: -146.522139 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -33.488 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -397.068371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.068371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.068371 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.380 local terms energy: -152.359780 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -35.083 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -356.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393363 (E_RNA) where: Base-Base interactions energy: -213.895 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.618 local terms energy: -141.880403 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -33.845 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: 83 Temperature: 1.050000 Total energy: -356.891108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.891108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.891108 (E_RNA) where: Base-Base interactions energy: -216.070 where: short stacking energy: -121.282 Base-Backbone interact. energy: -1.646 local terms energy: -139.175595 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -38.776 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -311.267418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.267418 (E_RNA) where: Base-Base interactions energy: -181.358 where: short stacking energy: -96.302 Base-Backbone interact. energy: -1.376 local terms energy: -128.532946 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -14.951 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -262.224107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.224107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.224107 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.216 local terms energy: -108.631733 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -13.637 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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -247.113522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113522 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -76.091 Base-Backbone interact. energy: -0.251 local terms energy: -98.983199 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -13.640 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: 83 Temperature: 1.250000 Total energy: -160.139914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.139914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.139914 (E_RNA) where: Base-Base interactions energy: -85.374 where: short stacking energy: -59.229 Base-Backbone interact. energy: 0.654 local terms energy: -75.419280 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -2.984 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -148.296243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.296243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.296243 (E_RNA) where: Base-Base interactions energy: -46.287 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.945 local terms energy: -101.064918 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -5.019 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: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -148.309789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.309789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.309789 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -47.212 Base-Backbone interact. energy: -0.052 local terms energy: -101.046518 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -3.257 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -411.523060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.523060 (E_RNA) where: Base-Base interactions energy: -267.452 where: short stacking energy: -135.210 Base-Backbone interact. energy: -1.385 local terms energy: -142.685614 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -32.315 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -377.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839761 (E_RNA) where: Base-Base interactions energy: -226.385 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.171 local terms energy: -151.283984 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -34.398 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -350.776991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.776991 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.047 local terms energy: -132.290470 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -32.621 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -354.079560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.079560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.079560 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.242 local terms energy: -146.013702 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.362 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -308.487511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.487511 (E_RNA) where: Base-Base interactions energy: -191.346 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.280 local terms energy: -116.861693 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -26.285 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -257.582787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.582787 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -74.418 Base-Backbone interact. energy: -2.076 local terms energy: -117.375714 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -14.949 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -253.344877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.344877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.344877 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -79.568 Base-Backbone interact. energy: 0.483 local terms energy: -103.040823 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -13.772 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -154.751778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.751778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.751778 (E_RNA) where: Base-Base interactions energy: -62.858 where: short stacking energy: -53.159 Base-Backbone interact. energy: -0.337 local terms energy: -91.556805 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -2.847 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -131.594822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.594822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.594822 (E_RNA) where: Base-Base interactions energy: -65.915 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.511 local terms energy: -65.168902 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: 2.153 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -133.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.490750 (E_RNA) where: Base-Base interactions energy: -47.548 where: short stacking energy: -42.601 Base-Backbone interact. energy: 0.939 local terms energy: -86.880968 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -1.179 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -408.336439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.336439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.336439 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.517 local terms energy: -149.952065 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -36.701 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -343.808144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.808144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.808144 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -119.688 Base-Backbone interact. energy: 0.265 local terms energy: -143.628977 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -33.867 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -363.714090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.714090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.714090 (E_RNA) where: Base-Base interactions energy: -218.018 where: short stacking energy: -116.626 Base-Backbone interact. energy: 0.157 local terms energy: -145.853138 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -36.360 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -346.989178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.989178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.989178 (E_RNA) where: Base-Base interactions energy: -211.742 where: short stacking energy: -103.643 Base-Backbone interact. energy: 0.105 local terms energy: -135.352091 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -31.099 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -308.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.956037 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -93.711 Base-Backbone interact. energy: -0.220 local terms energy: -121.194702 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -25.176 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -274.183233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.183233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.183233 (E_RNA) where: Base-Base interactions energy: -157.944 where: short stacking energy: -86.726 Base-Backbone interact. energy: 2.517 local terms energy: -118.755510 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -21.142 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -265.068466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.068466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.068466 (E_RNA) where: Base-Base interactions energy: -146.361 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.207 local terms energy: -118.500020 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -20.647 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -156.145018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.145018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.145018 (E_RNA) where: Base-Base interactions energy: -52.799 where: short stacking energy: -49.411 Base-Backbone interact. energy: 0.215 local terms energy: -103.561177 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -4.850 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -161.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.398008 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.646 local terms energy: -79.134861 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: 2.520 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -151.621081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.621081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.621081 (E_RNA) where: Base-Base interactions energy: -62.082 where: short stacking energy: -52.533 Base-Backbone interact. energy: 0.377 local terms energy: -89.916167 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -7.768 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -389.093837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093837 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -103.073 Base-Backbone interact. energy: -1.121 local terms energy: -139.800835 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -26.604 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -360.645599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.645599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.645599 (E_RNA) where: Base-Base interactions energy: -204.719 where: short stacking energy: -115.402 Base-Backbone interact. energy: -1.689 local terms energy: -154.236867 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -29.432 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: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -367.430251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.430251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.430251 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.252 local terms energy: -138.583834 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -36.919 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -337.386311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.386311 (E_RNA) where: Base-Base interactions energy: -199.611 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.147 local terms energy: -137.628526 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -27.132 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -332.771525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.771525 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -116.888 Base-Backbone interact. energy: -1.487 local terms energy: -116.677412 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -24.531 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -273.507232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.507232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.507232 (E_RNA) where: Base-Base interactions energy: -153.338 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.152 local terms energy: -120.017599 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -17.847 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -245.105027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.105027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.105027 (E_RNA) where: Base-Base interactions energy: -151.660 where: short stacking energy: -86.822 Base-Backbone interact. energy: 1.963 local terms energy: -95.408058 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -15.137 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: 86 Temperature: 1.250000 Total energy: -152.153156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.153156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.153156 (E_RNA) where: Base-Base interactions energy: -64.853 where: short stacking energy: -62.460 Base-Backbone interact. energy: 0.625 local terms energy: -87.925239 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -10.611 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -154.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.278373 (E_RNA) where: Base-Base interactions energy: -79.274 where: short stacking energy: -40.418 Base-Backbone interact. energy: -0.489 local terms energy: -74.515419 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: 1.116 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -133.829573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.829573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.829573 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -40.586 Base-Backbone interact. energy: 0.007 local terms energy: -91.274091 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 0.946 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -407.764299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.764299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.764299 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -137.336 Base-Backbone interact. energy: -1.178 local terms energy: -146.916220 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -32.430 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: 87 Temperature: 0.950000 Total energy: -366.298311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.298311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.298311 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -120.314 Base-Backbone interact. energy: 0.324 local terms energy: -154.159619 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -36.979 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -336.703557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.703557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703557 (E_RNA) where: Base-Base interactions energy: -200.903 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.153 local terms energy: -135.647553 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -26.444 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -324.351431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.351431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.351431 (E_RNA) where: Base-Base interactions energy: -185.680 where: short stacking energy: -113.385 Base-Backbone interact. energy: -1.537 local terms energy: -137.134442 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -17.943 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -297.589387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.589387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.589387 (E_RNA) where: Base-Base interactions energy: -174.597 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.300 local terms energy: -122.692934 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -21.610 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -264.244827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.244827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.244827 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.100 local terms energy: -117.417444 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -18.987 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -253.500517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.500517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.500517 (E_RNA) where: Base-Base interactions energy: -146.412 where: short stacking energy: -74.844 Base-Backbone interact. energy: 0.519 local terms energy: -107.607837 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -22.375 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: 87 Temperature: 1.250000 Total energy: -158.495813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.495813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.495813 (E_RNA) where: Base-Base interactions energy: -60.235 where: short stacking energy: -58.629 Base-Backbone interact. energy: -0.585 local terms energy: -97.675843 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -11.199 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -138.184676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.184676 (E_RNA) where: Base-Base interactions energy: -51.508 where: short stacking energy: -48.103 Base-Backbone interact. energy: 0.816 local terms energy: -87.493175 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -1.195 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -135.815730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.815730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.815730 (E_RNA) where: Base-Base interactions energy: -37.020 where: short stacking energy: -31.017 Base-Backbone interact. energy: -0.233 local terms energy: -98.563503 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: 4.034 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -415.340914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.340914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340914 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -127.703 Base-Backbone interact. energy: -1.104 local terms energy: -152.860547 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.744 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: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -370.535717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.535717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.535717 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.150 local terms energy: -129.543777 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -26.470 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -339.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.524503 (E_RNA) where: Base-Base interactions energy: -196.936 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.784 local terms energy: -141.804214 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -34.468 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -312.436716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436716 (E_RNA) where: Base-Base interactions energy: -183.149 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.527 local terms energy: -128.760755 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -21.809 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -301.173491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.173491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.173491 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -102.645 Base-Backbone interact. energy: 0.244 local terms energy: -111.796810 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -22.374 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -283.430800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.430800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.430800 (E_RNA) where: Base-Base interactions energy: -166.398 where: short stacking energy: -98.703 Base-Backbone interact. energy: 0.291 local terms energy: -117.323705 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.350 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -241.112884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.112884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.112884 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.229 local terms energy: -109.902508 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -18.226 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -176.716869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.716869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.716869 (E_RNA) where: Base-Base interactions energy: -78.540 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.287 local terms energy: -97.890459 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -9.379 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -145.352739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.352739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.352739 (E_RNA) where: Base-Base interactions energy: -60.930 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.648 local terms energy: -83.775666 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: 2.778 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -133.199963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.199963 (E_RNA) where: Base-Base interactions energy: -47.084 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.384 local terms energy: -85.732310 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: 6.070 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -426.971210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.971210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.971210 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.750 local terms energy: -154.347748 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -36.197 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -382.885595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.885595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.885595 (E_RNA) where: Base-Base interactions energy: -227.814 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.089 local terms energy: -154.981822 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.379 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -342.683373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.683373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.683373 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.483 local terms energy: -132.184611 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -32.822 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -316.442730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.442730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442730 (E_RNA) where: Base-Base interactions energy: -193.283 where: short stacking energy: -106.490 Base-Backbone interact. energy: 0.659 local terms energy: -123.818461 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -22.425 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -301.334375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334375 (E_RNA) where: Base-Base interactions energy: -176.530 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.594 local terms energy: -124.210579 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -20.951 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -266.785582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.785582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.785582 (E_RNA) where: Base-Base interactions energy: -152.194 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.815 local terms energy: -113.776776 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -26.871 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -274.242850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242850 (E_RNA) where: Base-Base interactions energy: -147.294 where: short stacking energy: -80.671 Base-Backbone interact. energy: -1.245 local terms energy: -125.703372 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -19.079 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -166.198122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.198122 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.486 local terms energy: -90.200867 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -8.846 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -139.641994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.641994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.641994 (E_RNA) where: Base-Base interactions energy: -53.773 where: short stacking energy: -42.736 Base-Backbone interact. energy: 2.250 local terms energy: -88.119745 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: 4.385 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -136.760968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.760968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.760968 (E_RNA) where: Base-Base interactions energy: -58.459 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.446 local terms energy: -77.856197 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: 1.596 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -422.817015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.817015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.817015 (E_RNA) where: Base-Base interactions energy: -290.059 where: short stacking energy: -125.483 Base-Backbone interact. energy: -2.122 local terms energy: -130.635514 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -33.998 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -381.130423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.130423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.130423 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.182 local terms energy: -152.103768 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -36.599 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -344.277345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.277345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.277345 (E_RNA) where: Base-Base interactions energy: -206.409 where: short stacking energy: -126.251 Base-Backbone interact. energy: 2.516 local terms energy: -140.384834 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -29.900 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: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -322.818536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.818536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.818536 (E_RNA) where: Base-Base interactions energy: -190.290 where: short stacking energy: -98.510 Base-Backbone interact. energy: 0.303 local terms energy: -132.831330 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -26.394 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -314.289063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.289063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.289063 (E_RNA) where: Base-Base interactions energy: -179.383 where: short stacking energy: -91.946 Base-Backbone interact. energy: -1.672 local terms energy: -133.234254 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -21.583 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -302.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.252502 (E_RNA) where: Base-Base interactions energy: -175.117 where: short stacking energy: -97.314 Base-Backbone interact. energy: -1.196 local terms energy: -125.939937 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -23.686 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -263.773470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.773470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.773470 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.177 local terms energy: -112.798305 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -21.297 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -175.378094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.378094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.378094 (E_RNA) where: Base-Base interactions energy: -60.111 where: short stacking energy: -49.909 Base-Backbone interact. energy: -1.275 local terms energy: -113.991928 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.530 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -149.006277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.006277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.006277 (E_RNA) where: Base-Base interactions energy: -57.230 where: short stacking energy: -57.098 Base-Backbone interact. energy: -1.087 local terms energy: -90.688985 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -8.130 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -144.211028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.211028 (E_RNA) where: Base-Base interactions energy: -62.501 where: short stacking energy: -45.938 Base-Backbone interact. energy: 1.200 local terms energy: -82.910576 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: 9.360 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -436.107669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.107669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.107669 (E_RNA) where: Base-Base interactions energy: -277.141 where: short stacking energy: -129.051 Base-Backbone interact. energy: -2.250 local terms energy: -156.716402 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -33.364 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -391.878632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.878632 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.033 local terms energy: -157.680367 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.002 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: 91 Temperature: 1.000000 Total energy: -329.240383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.240383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.240383 (E_RNA) where: Base-Base interactions energy: -194.396 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.151 local terms energy: -134.694119 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -31.140 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -328.173172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173172 (E_RNA) where: Base-Base interactions energy: -208.522 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.827 local terms energy: -118.823965 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -28.033 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -298.453197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.453197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.453197 (E_RNA) where: Base-Base interactions energy: -180.714 where: short stacking energy: -93.770 Base-Backbone interact. energy: 0.239 local terms energy: -117.977927 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -24.401 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -297.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.484174 (E_RNA) where: Base-Base interactions energy: -170.042 where: short stacking energy: -87.114 Base-Backbone interact. energy: -0.952 local terms energy: -126.490500 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -26.350 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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -281.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.598348 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -79.740 Base-Backbone interact. energy: -1.245 local terms energy: -116.658811 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -17.343 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -164.814752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.814752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.814752 (E_RNA) where: Base-Base interactions energy: -85.082 where: short stacking energy: -50.697 Base-Backbone interact. energy: 0.507 local terms energy: -80.239773 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 2.324 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -151.651818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.651818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.651818 (E_RNA) where: Base-Base interactions energy: -77.680 where: short stacking energy: -53.840 Base-Backbone interact. energy: 5.122 local terms energy: -79.093241 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: 2.872 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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -132.442939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.442939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.442939 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -46.189 Base-Backbone interact. energy: 0.704 local terms energy: -80.899772 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -0.397 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -427.241875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.241875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.241875 (E_RNA) where: Base-Base interactions energy: -265.846 where: short stacking energy: -147.229 Base-Backbone interact. energy: 0.994 local terms energy: -162.389793 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -393.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.266384 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.080 local terms energy: -161.655547 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -21.474 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: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -343.725975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725975 (E_RNA) where: Base-Base interactions energy: -211.038 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.461 local terms energy: -132.227515 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -26.735 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -337.025505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.025505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.025505 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.784 local terms energy: -130.405435 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -28.749 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -324.740232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.740232 (E_RNA) where: Base-Base interactions energy: -195.591 where: short stacking energy: -109.119 Base-Backbone interact. energy: 0.005 local terms energy: -129.154127 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -28.464 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -295.418939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.418939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.418939 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.124 local terms energy: -114.057142 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -22.044 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -245.001716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.001716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.001716 (E_RNA) where: Base-Base interactions energy: -135.205 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.277 local terms energy: -109.519823 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -8.557 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -159.924105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.924105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.924105 (E_RNA) where: Base-Base interactions energy: -67.502 where: short stacking energy: -54.131 Base-Backbone interact. energy: 0.407 local terms energy: -92.828944 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -5.721 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: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -155.193907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.193907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.193907 (E_RNA) where: Base-Base interactions energy: -59.459 where: short stacking energy: -54.952 Base-Backbone interact. energy: 1.009 local terms energy: -96.743941 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -3.513 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -128.365019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.365019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.365019 (E_RNA) where: Base-Base interactions energy: -52.269 where: short stacking energy: -36.806 Base-Backbone interact. energy: -1.182 local terms energy: -74.913999 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: 3.892 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -424.010558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.010558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.010558 (E_RNA) where: Base-Base interactions energy: -288.302 where: short stacking energy: -128.439 Base-Backbone interact. energy: 0.108 local terms energy: -135.817077 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -28.861 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: 93 Temperature: 0.950000 Total energy: -382.343021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.343021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.343021 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.806 local terms energy: -146.419171 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -38.819 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -328.917610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.917610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.917610 (E_RNA) where: Base-Base interactions energy: -197.968 where: short stacking energy: -107.055 Base-Backbone interact. energy: -1.661 local terms energy: -129.289353 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -25.965 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -329.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.794250 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.216 local terms energy: -124.767206 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -24.425 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -312.132585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.132585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.132585 (E_RNA) where: Base-Base interactions energy: -177.571 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.023 local terms energy: -134.538492 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -28.962 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -267.606121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.606121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.606121 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -82.085 Base-Backbone interact. energy: -1.822 local terms energy: -115.660942 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -16.245 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -264.783024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.783024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.783024 (E_RNA) where: Base-Base interactions energy: -152.347 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.356 local terms energy: -112.079856 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -18.854 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -171.046704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.046704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.046704 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -53.648 Base-Backbone interact. energy: 0.229 local terms energy: -108.550105 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -9.167 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -131.331605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.331605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331605 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -46.948 Base-Backbone interact. energy: 4.353 local terms energy: -77.791311 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -2.780 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -138.945613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.945613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.945613 (E_RNA) where: Base-Base interactions energy: -56.580 where: short stacking energy: -55.368 Base-Backbone interact. energy: -0.970 local terms energy: -81.395364 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -0.170 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -422.343323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.343323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.343323 (E_RNA) where: Base-Base interactions energy: -277.574 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.825 local terms energy: -143.943750 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -33.027 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -385.112337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.112337 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.577 local terms energy: -140.825103 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -32.374 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -350.367350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.367350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.367350 (E_RNA) where: Base-Base interactions energy: -214.802 where: short stacking energy: -125.676 Base-Backbone interact. energy: 0.061 local terms energy: -135.627046 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -31.245 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -318.145016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.145016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.145016 (E_RNA) where: Base-Base interactions energy: -201.531 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.837 local terms energy: -115.776653 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -30.463 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -277.655696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.655696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.655696 (E_RNA) where: Base-Base interactions energy: -152.742 where: short stacking energy: -84.271 Base-Backbone interact. energy: -1.224 local terms energy: -123.689168 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -16.534 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -299.201658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.201658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.201658 (E_RNA) where: Base-Base interactions energy: -177.758 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.176 local terms energy: -121.267642 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -21.359 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -283.223354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.223354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.223354 (E_RNA) where: Base-Base interactions energy: -162.879 where: short stacking energy: -76.450 Base-Backbone interact. energy: -1.466 local terms energy: -118.878108 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -19.484 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -194.581063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.581063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.581063 (E_RNA) where: Base-Base interactions energy: -103.533 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.120 local terms energy: -90.928032 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -17.422 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -149.689200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.689200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.689200 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.839 local terms energy: -101.464240 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -4.997 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -141.422072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.422072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.422072 (E_RNA) where: Base-Base interactions energy: -51.073 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.503 local terms energy: -89.846140 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: 1.626 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -438.202644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.202644 (E_RNA) where: Base-Base interactions energy: -274.518 where: short stacking energy: -138.709 Base-Backbone interact. energy: -1.696 local terms energy: -161.988691 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -38.371 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: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -382.817534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.817534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.817534 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -133.127 Base-Backbone interact. energy: -0.701 local terms energy: -129.390598 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -36.993 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -344.465218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.465218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.465218 (E_RNA) where: Base-Base interactions energy: -212.857 where: short stacking energy: -104.643 Base-Backbone interact. energy: 0.394 local terms energy: -132.001894 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -29.345 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -342.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.668085 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.009 local terms energy: -141.906955 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -40.800 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -288.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.480084 (E_RNA) where: Base-Base interactions energy: -157.955 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.075 local terms energy: -130.450264 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -26.517 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -319.377132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.377132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377132 (E_RNA) where: Base-Base interactions energy: -193.844 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.217 local terms energy: -125.315583 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -29.685 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -284.478552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.478552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.478552 (E_RNA) where: Base-Base interactions energy: -164.516 where: short stacking energy: -82.207 Base-Backbone interact. energy: -1.094 local terms energy: -118.868493 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -17.917 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -171.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.730117 (E_RNA) where: Base-Base interactions energy: -83.836 where: short stacking energy: -52.665 Base-Backbone interact. energy: 1.662 local terms energy: -89.555767 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: 1.226 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -147.285694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.285694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.285694 (E_RNA) where: Base-Base interactions energy: -60.766 where: short stacking energy: -37.151 Base-Backbone interact. energy: -2.112 local terms energy: -84.408193 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: 4.424 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: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -142.971826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.971826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.971826 (E_RNA) where: Base-Base interactions energy: -46.733 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.200 local terms energy: -96.038759 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -2.163 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -426.091835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.091835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091835 (E_RNA) where: Base-Base interactions energy: -284.172 where: short stacking energy: -138.177 Base-Backbone interact. energy: -1.770 local terms energy: -140.150364 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -33.828 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: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -374.018637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018637 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.006 local terms energy: -144.267089 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.654 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -362.636564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.636564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.636564 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.543 local terms energy: -142.514518 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -30.745 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -350.936930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.936930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.936930 (E_RNA) where: Base-Base interactions energy: -217.865 where: short stacking energy: -125.766 Base-Backbone interact. energy: -1.031 local terms energy: -132.040770 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -309.422615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.422615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422615 (E_RNA) where: Base-Base interactions energy: -188.352 where: short stacking energy: -98.045 Base-Backbone interact. energy: -1.259 local terms energy: -119.811597 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -21.748 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -297.548583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.548583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.548583 (E_RNA) where: Base-Base interactions energy: -172.756 where: short stacking energy: -94.495 Base-Backbone interact. energy: -0.446 local terms energy: -124.346538 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -27.523 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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -287.700627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.700627 (E_RNA) where: Base-Base interactions energy: -171.822 where: short stacking energy: -78.052 Base-Backbone interact. energy: 1.388 local terms energy: -117.266033 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.619 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -166.592016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.592016 (E_RNA) where: Base-Base interactions energy: -70.619 where: short stacking energy: -61.730 Base-Backbone interact. energy: 0.644 local terms energy: -96.616905 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -11.860 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -162.596488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.596488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.596488 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -64.340 Base-Backbone interact. energy: -1.069 local terms energy: -91.973403 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -15.978 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -162.841190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.841190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.841190 (E_RNA) where: Base-Base interactions energy: -66.002 where: short stacking energy: -55.481 Base-Backbone interact. energy: -1.688 local terms energy: -95.151664 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -3.957 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -395.360795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.360795 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -124.726 Base-Backbone interact. energy: -2.015 local terms energy: -137.848839 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -29.813 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: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -372.157821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.157821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.157821 (E_RNA) where: Base-Base interactions energy: -224.608 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.524 local terms energy: -147.025933 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.126 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -346.870690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.870690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.870690 (E_RNA) where: Base-Base interactions energy: -209.509 where: short stacking energy: -118.085 Base-Backbone interact. energy: 0.254 local terms energy: -137.615213 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -31.757 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -347.317953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.317953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.317953 (E_RNA) where: Base-Base interactions energy: -204.308 where: short stacking energy: -102.094 Base-Backbone interact. energy: 0.038 local terms energy: -143.048250 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -27.057 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -276.524378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.524378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.524378 (E_RNA) where: Base-Base interactions energy: -153.348 where: short stacking energy: -83.416 Base-Backbone interact. energy: -1.038 local terms energy: -122.138272 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -17.162 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -274.054598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.054598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.054598 (E_RNA) where: Base-Base interactions energy: -163.234 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.243 local terms energy: -110.577873 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -17.965 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -297.446059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.446059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.446059 (E_RNA) where: Base-Base interactions energy: -170.211 where: short stacking energy: -92.855 Base-Backbone interact. energy: 1.456 local terms energy: -128.691572 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -23.251 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -172.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.521890 (E_RNA) where: Base-Base interactions energy: -72.879 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.381 local terms energy: -99.261068 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -2.287 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -142.031921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.031921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.031921 (E_RNA) where: Base-Base interactions energy: -49.060 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.946 local terms energy: -92.026093 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -5.580 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: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -134.111908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.111908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.111908 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.221 local terms energy: -91.819449 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: 2.806 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -388.632583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.632583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.632583 (E_RNA) where: Base-Base interactions energy: -240.499 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.441 local terms energy: -147.692833 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.305 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -404.874811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.874811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.874811 (E_RNA) where: Base-Base interactions energy: -270.272 where: short stacking energy: -120.762 Base-Backbone interact. energy: 1.933 local terms energy: -136.536435 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -27.733 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -361.662354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.662354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.662354 (E_RNA) where: Base-Base interactions energy: -219.871 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.618 local terms energy: -141.173546 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -32.859 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -352.493237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.493237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.493237 (E_RNA) where: Base-Base interactions energy: -207.088 where: short stacking energy: -104.415 Base-Backbone interact. energy: -0.850 local terms energy: -144.555174 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -32.879 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -283.299227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.299227 (E_RNA) where: Base-Base interactions energy: -166.640 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.779 local terms energy: -115.880321 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -22.504 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -257.282930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.282930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.282930 (E_RNA) where: Base-Base interactions energy: -138.312 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.789 local terms energy: -118.182516 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -19.985 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -269.093519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.093519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.093519 (E_RNA) where: Base-Base interactions energy: -165.479 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.358 local terms energy: -103.256827 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -17.335 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -179.148737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.148737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.148737 (E_RNA) where: Base-Base interactions energy: -77.443 where: short stacking energy: -52.851 Base-Backbone interact. energy: 0.828 local terms energy: -102.532846 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -7.785 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -166.038460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.038460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.038460 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -51.228 Base-Backbone interact. energy: -1.119 local terms energy: -94.843250 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -3.999 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -134.485246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.485246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.485246 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -34.326 Base-Backbone interact. energy: -0.719 local terms energy: -78.432538 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -2.279 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -389.900301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.900301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.900301 (E_RNA) where: Base-Base interactions energy: -235.790 where: short stacking energy: -127.727 Base-Backbone interact. energy: -1.822 local terms energy: -152.288411 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -33.868 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -419.613166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.613166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.613166 (E_RNA) where: Base-Base interactions energy: -268.993 where: short stacking energy: -133.542 Base-Backbone interact. energy: 4.415 local terms energy: -155.035067 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -39.914 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -349.262719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.262719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.262719 (E_RNA) where: Base-Base interactions energy: -215.830 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.324 local terms energy: -133.108863 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -27.470 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -346.356754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356754 (E_RNA) where: Base-Base interactions energy: -223.120 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.221 local terms energy: -123.014805 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -28.929 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: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -309.841383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.841383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.841383 (E_RNA) where: Base-Base interactions energy: -181.430 where: short stacking energy: -98.858 Base-Backbone interact. energy: 0.613 local terms energy: -129.024205 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -21.825 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: 99 Temperature: 1.150000 Total energy: -264.632797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.632797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.632797 (E_RNA) where: Base-Base interactions energy: -154.437 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.505 local terms energy: -109.690797 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.846 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -267.737023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.737023 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -84.517 Base-Backbone interact. energy: 0.765 local terms energy: -115.405432 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -18.575 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -158.803377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.803377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.803377 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.881 local terms energy: -96.980859 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -5.565 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: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -148.066401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.066401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.066401 (E_RNA) where: Base-Base interactions energy: -56.658 where: short stacking energy: -40.754 Base-Backbone interact. energy: -0.686 local terms energy: -90.721919 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -5.259 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -143.065213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.065213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.065213 (E_RNA) where: Base-Base interactions energy: -61.703 where: short stacking energy: -53.746 Base-Backbone interact. energy: -1.908 local terms energy: -79.454204 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: 1.115 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -404.711596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.711596 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.988 local terms energy: -146.212880 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -31.636 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -379.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474517 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.107 local terms energy: -144.737844 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -37.557 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -386.733646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.733646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733646 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -123.210 Base-Backbone interact. energy: -1.316 local terms energy: -132.300888 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -29.769 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -336.504390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.504390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.504390 (E_RNA) where: Base-Base interactions energy: -203.098 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.021 local terms energy: -133.384847 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -32.965 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -291.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.980593 (E_RNA) where: Base-Base interactions energy: -166.657 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.006 local terms energy: -125.317874 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -19.558 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -279.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.282512 (E_RNA) where: Base-Base interactions energy: -155.193 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.968 local terms energy: -123.121673 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -20.226 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -271.201575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.201575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.201575 (E_RNA) where: Base-Base interactions energy: -155.753 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.349 local terms energy: -115.099545 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -18.296 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -209.216300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.216300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.216300 (E_RNA) where: Base-Base interactions energy: -118.409 where: short stacking energy: -62.033 Base-Backbone interact. energy: 0.256 local terms energy: -91.063457 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -11.394 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: 100 Temperature: 1.300000 Total energy: -139.619581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.619581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.619581 (E_RNA) where: Base-Base interactions energy: -53.419 where: short stacking energy: -30.500 Base-Backbone interact. energy: -0.611 local terms energy: -85.588768 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: 0.384 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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -150.211405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.211405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.211405 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -58.038 Base-Backbone interact. energy: 0.757 local terms energy: -67.554871 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.507 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -428.136866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.136866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.136866 (E_RNA) where: Base-Base interactions energy: -283.044 where: short stacking energy: -136.816 Base-Backbone interact. energy: -1.935 local terms energy: -143.158153 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -38.217 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -398.426008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.426008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.426008 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.392 local terms energy: -152.071302 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -44.116 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -351.540813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.540813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.540813 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.934 local terms energy: -137.486664 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -24.402 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -307.444154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444154 (E_RNA) where: Base-Base interactions energy: -176.830 where: short stacking energy: -97.168 Base-Backbone interact. energy: 0.360 local terms energy: -130.974147 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -23.723 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -317.338366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.338366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.338366 (E_RNA) where: Base-Base interactions energy: -197.177 where: short stacking energy: -108.626 Base-Backbone interact. energy: 1.437 local terms energy: -121.598921 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -29.372 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: 101 Temperature: 1.150000 Total energy: -263.449401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.449401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.449401 (E_RNA) where: Base-Base interactions energy: -143.331 where: short stacking energy: -78.556 Base-Backbone interact. energy: 0.681 local terms energy: -120.799120 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -16.960 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -262.211732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.211732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.211732 (E_RNA) where: Base-Base interactions energy: -155.027 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.050 local terms energy: -107.135112 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -17.764 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -206.024814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.024814 (E_RNA) where: Base-Base interactions energy: -99.805 where: short stacking energy: -62.957 Base-Backbone interact. energy: 1.252 local terms energy: -107.471524 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -12.184 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: 101 Temperature: 1.300000 Total energy: -150.314943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.314943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.314943 (E_RNA) where: Base-Base interactions energy: -66.476 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.286 local terms energy: -83.553257 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -5.450 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -139.532675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.532675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.532675 (E_RNA) where: Base-Base interactions energy: -49.726 where: short stacking energy: -39.722 Base-Backbone interact. energy: 2.695 local terms energy: -92.501068 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.522 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -415.964042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.964042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.964042 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -133.117 Base-Backbone interact. energy: -2.428 local terms energy: -146.209266 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -36.156 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -395.420358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.420358 (E_RNA) where: Base-Base interactions energy: -238.333 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.052 local terms energy: -157.034991 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -41.723 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -337.804207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.804207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804207 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -121.612 Base-Backbone interact. energy: 0.065 local terms energy: -130.512531 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -32.475 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -331.983865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.983865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.983865 (E_RNA) where: Base-Base interactions energy: -188.920 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.768 local terms energy: -142.295918 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -32.397 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -336.914237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.914237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.914237 (E_RNA) where: Base-Base interactions energy: -201.211 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.405 local terms energy: -135.298285 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -26.797 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -276.961316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.961316 (E_RNA) where: Base-Base interactions energy: -167.973 where: short stacking energy: -88.639 Base-Backbone interact. energy: 1.168 local terms energy: -110.156048 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -14.282 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: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -252.687527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.687527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.687527 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -76.796 Base-Backbone interact. energy: 1.325 local terms energy: -108.075737 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -22.349 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -218.918821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.918821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.918821 (E_RNA) where: Base-Base interactions energy: -120.346 where: short stacking energy: -65.619 Base-Backbone interact. energy: 0.748 local terms energy: -99.321476 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -6.549 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -140.283745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.283745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.283745 (E_RNA) where: Base-Base interactions energy: -51.464 where: short stacking energy: -38.596 Base-Backbone interact. energy: -0.843 local terms energy: -87.977121 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: 2.316 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -141.053609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.053609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.053609 (E_RNA) where: Base-Base interactions energy: -51.651 where: short stacking energy: -51.268 Base-Backbone interact. energy: 1.877 local terms energy: -91.279996 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -8.227 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -395.825043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.825043 (E_RNA) where: Base-Base interactions energy: -257.069 where: short stacking energy: -126.881 Base-Backbone interact. energy: -2.877 local terms energy: -135.878759 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -34.670 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -392.837395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.837395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.837395 (E_RNA) where: Base-Base interactions energy: -249.544 where: short stacking energy: -124.494 Base-Backbone interact. energy: 0.707 local terms energy: -144.000509 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -36.468 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -338.404963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.404963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.404963 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.180 local terms energy: -142.484031 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -34.557 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -322.370328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.370328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370328 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -97.640 Base-Backbone interact. energy: -1.017 local terms energy: -136.069212 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -29.379 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -325.845874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.845874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.845874 (E_RNA) where: Base-Base interactions energy: -200.894 where: short stacking energy: -96.615 Base-Backbone interact. energy: -1.517 local terms energy: -123.434610 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -23.340 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: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -256.151807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.151807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.151807 (E_RNA) where: Base-Base interactions energy: -146.155 where: short stacking energy: -69.823 Base-Backbone interact. energy: -0.170 local terms energy: -109.826544 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -13.451 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -261.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.566581 (E_RNA) where: Base-Base interactions energy: -156.938 where: short stacking energy: -92.846 Base-Backbone interact. energy: 0.076 local terms energy: -104.704287 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -21.790 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -238.634258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.634258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.634258 (E_RNA) where: Base-Base interactions energy: -134.017 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.221 local terms energy: -104.396468 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -10.797 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -159.703115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.703115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.703115 (E_RNA) where: Base-Base interactions energy: -66.955 where: short stacking energy: -49.074 Base-Backbone interact. energy: -1.087 local terms energy: -91.661486 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -9.143 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -135.861536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.861536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.861536 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -43.970 Base-Backbone interact. energy: 0.573 local terms energy: -83.382782 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -7.509 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -434.897853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.897853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.897853 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.225 local terms energy: -147.224269 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.563 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -392.098497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.098497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.098497 (E_RNA) where: Base-Base interactions energy: -236.435 where: short stacking energy: -134.458 Base-Backbone interact. energy: -1.152 local terms energy: -154.511344 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.528 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -334.530700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.530700 (E_RNA) where: Base-Base interactions energy: -196.889 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.616 local terms energy: -137.025974 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -30.691 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -350.122694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.122694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.122694 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -114.514 Base-Backbone interact. energy: -0.093 local terms energy: -133.117212 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -27.383 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -327.967425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.967425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967425 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.451 local terms energy: -123.834554 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -32.470 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -274.946417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.946417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.946417 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -89.407 Base-Backbone interact. energy: -1.046 local terms energy: -104.244776 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -18.202 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -264.560419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.560419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560419 (E_RNA) where: Base-Base interactions energy: -147.556 where: short stacking energy: -75.021 Base-Backbone interact. energy: -0.068 local terms energy: -116.935758 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -15.879 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -253.218245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.218245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.218245 (E_RNA) where: Base-Base interactions energy: -157.652 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.332 local terms energy: -95.234265 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -13.815 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -148.121050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.121050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.121050 (E_RNA) where: Base-Base interactions energy: -56.901 where: short stacking energy: -53.713 Base-Backbone interact. energy: -0.381 local terms energy: -90.839444 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -2.252 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -148.072198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.072198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.072198 (E_RNA) where: Base-Base interactions energy: -66.870 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.513 local terms energy: -80.688850 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -3.334 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -439.091825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.091825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091825 (E_RNA) where: Base-Base interactions energy: -285.920 where: short stacking energy: -133.106 Base-Backbone interact. energy: -1.211 local terms energy: -151.960638 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.218 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -393.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.795291 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.508 local terms energy: -152.965768 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -38.154 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: 105 Temperature: 1.000000 Total energy: -340.772495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.772495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.772495 (E_RNA) where: Base-Base interactions energy: -207.292 where: short stacking energy: -113.711 Base-Backbone interact. energy: -1.505 local terms energy: -131.974984 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.679 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -351.995837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.995837 (E_RNA) where: Base-Base interactions energy: -216.628 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.278 local terms energy: -135.089096 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -31.264 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -349.269169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.269169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.269169 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -113.402 Base-Backbone interact. energy: -1.361 local terms energy: -140.379119 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -34.769 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -287.505656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.505656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.505656 (E_RNA) where: Base-Base interactions energy: -171.938 where: short stacking energy: -105.370 Base-Backbone interact. energy: -0.178 local terms energy: -115.389299 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -23.243 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -265.186943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.186943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.186943 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.723 local terms energy: -111.202763 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -21.562 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: 105 Temperature: 1.250000 Total energy: -243.614381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.614381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.614381 (E_RNA) where: Base-Base interactions energy: -134.887 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.402 local terms energy: -108.324973 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -15.435 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -154.978356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.978356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.978356 (E_RNA) where: Base-Base interactions energy: -66.701 where: short stacking energy: -66.701 Base-Backbone interact. energy: -0.346 local terms energy: -87.932028 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -9.537 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -124.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.959176 (E_RNA) where: Base-Base interactions energy: -51.357 where: short stacking energy: -31.212 Base-Backbone interact. energy: -1.020 local terms energy: -72.582076 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: 5.242 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -420.229746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.229746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.229746 (E_RNA) where: Base-Base interactions energy: -274.532 where: short stacking energy: -135.309 Base-Backbone interact. energy: -1.515 local terms energy: -144.183104 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -32.081 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -381.062744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062744 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -116.791 Base-Backbone interact. energy: -1.312 local terms energy: -155.318215 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.867 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -326.972070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.972070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.972070 (E_RNA) where: Base-Base interactions energy: -200.878 where: short stacking energy: -98.574 Base-Backbone interact. energy: -2.262 local terms energy: -123.832228 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -27.497 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -306.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.563315 (E_RNA) where: Base-Base interactions energy: -176.785 where: short stacking energy: -88.942 Base-Backbone interact. energy: -0.773 local terms energy: -129.005959 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -26.842 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -311.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.686419 (E_RNA) where: Base-Base interactions energy: -185.862 where: short stacking energy: -103.652 Base-Backbone interact. energy: -0.379 local terms energy: -125.445625 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -27.963 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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -300.704063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.704063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.704063 (E_RNA) where: Base-Base interactions energy: -179.836 where: short stacking energy: -101.119 Base-Backbone interact. energy: 1.905 local terms energy: -122.772876 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -26.594 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -251.059959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.059959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.059959 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -76.796 Base-Backbone interact. energy: 1.486 local terms energy: -104.469413 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -14.678 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -223.665103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.665103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665103 (E_RNA) where: Base-Base interactions energy: -132.809 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.493 local terms energy: -90.363311 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -13.529 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -134.095882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.095882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.095882 (E_RNA) where: Base-Base interactions energy: -55.976 where: short stacking energy: -40.011 Base-Backbone interact. energy: 1.788 local terms energy: -79.907812 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: 3.097 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -142.953803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.953803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.953803 (E_RNA) where: Base-Base interactions energy: -48.269 where: short stacking energy: -46.106 Base-Backbone interact. energy: 0.271 local terms energy: -94.956625 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -9.457 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -414.423863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.423863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.423863 (E_RNA) where: Base-Base interactions energy: -257.521 where: short stacking energy: -130.934 Base-Backbone interact. energy: -1.241 local terms energy: -155.661775 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -36.505 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -391.283754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.283754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.283754 (E_RNA) where: Base-Base interactions energy: -247.809 where: short stacking energy: -134.168 Base-Backbone interact. energy: -1.188 local terms energy: -142.287033 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.252 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -337.503297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.503297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.503297 (E_RNA) where: Base-Base interactions energy: -206.581 where: short stacking energy: -132.052 Base-Backbone interact. energy: 0.877 local terms energy: -131.799054 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -34.698 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -331.195423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.195423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.195423 (E_RNA) where: Base-Base interactions energy: -203.687 where: short stacking energy: -114.097 Base-Backbone interact. energy: -0.216 local terms energy: -127.292555 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -22.775 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -288.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.324039 (E_RNA) where: Base-Base interactions energy: -160.747 where: short stacking energy: -93.983 Base-Backbone interact. energy: 0.170 local terms energy: -127.747321 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -27.555 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -260.093095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.093095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.093095 (E_RNA) where: Base-Base interactions energy: -140.625 where: short stacking energy: -75.880 Base-Backbone interact. energy: 0.035 local terms energy: -119.503595 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -16.975 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -265.707834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.707834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.707834 (E_RNA) where: Base-Base interactions energy: -144.545 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.436 local terms energy: -120.726971 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -18.169 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -230.282749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.282749 (E_RNA) where: Base-Base interactions energy: -126.306 where: short stacking energy: -70.858 Base-Backbone interact. energy: -0.782 local terms energy: -103.194465 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -4.978 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -139.871513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.871513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.871513 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -45.798 Base-Backbone interact. energy: -0.469 local terms energy: -88.649358 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 2.042 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -132.416210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.416210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.416210 (E_RNA) where: Base-Base interactions energy: -43.296 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.290 local terms energy: -88.830294 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -2.427 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: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -378.820622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.820622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820622 (E_RNA) where: Base-Base interactions energy: -228.772 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.020 local terms energy: -150.028316 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -40.237 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -414.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.107969 (E_RNA) where: Base-Base interactions energy: -271.972 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.727 local terms energy: -141.408854 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.850 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -351.941594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.941594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.941594 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.862 local terms energy: -126.790354 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -29.967 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: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -331.549568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.549568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.549568 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.228 local terms energy: -134.004639 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -28.473 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -275.659280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.659280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.659280 (E_RNA) where: Base-Base interactions energy: -171.075 where: short stacking energy: -95.445 Base-Backbone interact. energy: 1.070 local terms energy: -105.654984 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -18.316 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -324.176864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.176864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.176864 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.466 local terms energy: -135.045011 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -32.258 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -260.063594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.063594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.063594 (E_RNA) where: Base-Base interactions energy: -147.685 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.297 local terms energy: -112.081639 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -25.450 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: 108 Temperature: 1.250000 Total energy: -202.470198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.470198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.470198 (E_RNA) where: Base-Base interactions energy: -121.627 where: short stacking energy: -69.546 Base-Backbone interact. energy: -0.500 local terms energy: -80.344154 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -4.736 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -144.662452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.662452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.662452 (E_RNA) where: Base-Base interactions energy: -50.811 where: short stacking energy: -45.827 Base-Backbone interact. energy: -0.222 local terms energy: -93.629183 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.533 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.245663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.245663 (E_RNA) where: Base-Base interactions energy: -41.228 where: short stacking energy: -36.174 Base-Backbone interact. energy: -0.113 local terms energy: -84.904370 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: 4.395 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: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -378.980608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.980608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.980608 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.679 local terms energy: -144.832192 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -31.214 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -409.439847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.439847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.439847 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -124.612 Base-Backbone interact. energy: 0.356 local terms energy: -148.194928 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.450 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -356.464950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.464950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464950 (E_RNA) where: Base-Base interactions energy: -229.569 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.791 local terms energy: -126.104745 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -26.697 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: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -336.261236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.261236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.261236 (E_RNA) where: Base-Base interactions energy: -201.821 where: short stacking energy: -101.761 Base-Backbone interact. energy: 0.298 local terms energy: -134.738149 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -32.502 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: 109 Temperature: 1.100000 Total energy: -279.791528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.791528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.791528 (E_RNA) where: Base-Base interactions energy: -161.167 where: short stacking energy: -89.324 Base-Backbone interact. energy: 0.483 local terms energy: -119.106894 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.150000 Total energy: -278.438102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.438102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.438102 (E_RNA) where: Base-Base interactions energy: -165.642 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.214 local terms energy: -112.581598 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -19.736 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -300.713438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.713438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.713438 (E_RNA) where: Base-Base interactions energy: -179.662 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.342 local terms energy: -120.709373 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -22.290 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -183.888141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.888141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.888141 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -58.554 Base-Backbone interact. energy: -1.519 local terms energy: -95.861002 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -5.976 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -154.911706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.911706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.911706 (E_RNA) where: Base-Base interactions energy: -57.303 where: short stacking energy: -33.033 Base-Backbone interact. energy: -0.955 local terms energy: -96.653238 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -2.281 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -131.505169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.505169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.505169 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.453 local terms energy: -96.102879 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -6.691 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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -409.059143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.059143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.059143 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.573 local terms energy: -142.129269 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -39.595 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -363.333700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.333700 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.438 local terms energy: -146.992353 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -28.200 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -333.578769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.578769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.578769 (E_RNA) where: Base-Base interactions energy: -196.162 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.038 local terms energy: -137.379441 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -26.740 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -355.801434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.801434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.801434 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.243 local terms energy: -134.478491 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -25.991 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -302.247037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.247037 (E_RNA) where: Base-Base interactions energy: -173.337 where: short stacking energy: -100.110 Base-Backbone interact. energy: 0.195 local terms energy: -129.104511 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -20.074 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -263.230788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.230788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.230788 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -75.427 Base-Backbone interact. energy: 0.749 local terms energy: -120.467778 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -24.251 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -257.797772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.797772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.797772 (E_RNA) where: Base-Base interactions energy: -145.498 where: short stacking energy: -75.995 Base-Backbone interact. energy: -2.005 local terms energy: -110.294572 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -13.839 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -160.268632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.268632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.268632 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.566 local terms energy: -102.102250 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: 1.075 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -143.746363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.746363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.746363 (E_RNA) where: Base-Base interactions energy: -60.255 where: short stacking energy: -50.040 Base-Backbone interact. energy: 0.714 local terms energy: -84.205255 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: 0.307 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -141.591906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.591906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.591906 (E_RNA) where: Base-Base interactions energy: -55.500 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.326 local terms energy: -85.766342 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -5.565 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -412.880309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.880309 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.355 local terms energy: -159.998785 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -38.269 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -363.929403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.929403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.929403 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -114.662 Base-Backbone interact. energy: -1.619 local terms energy: -145.940510 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -35.114 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -349.518244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.518244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.518244 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.224 local terms energy: -143.062198 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -33.242 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -347.797148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.797148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.797148 (E_RNA) where: Base-Base interactions energy: -207.766 where: short stacking energy: -118.343 Base-Backbone interact. energy: 0.072 local terms energy: -140.102888 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -30.881 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -293.468784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.468784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468784 (E_RNA) where: Base-Base interactions energy: -173.586 where: short stacking energy: -92.437 Base-Backbone interact. energy: 1.694 local terms energy: -121.575905 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -15.796 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -255.218990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.218990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.218990 (E_RNA) where: Base-Base interactions energy: -139.893 where: short stacking energy: -79.825 Base-Backbone interact. energy: 0.628 local terms energy: -115.953886 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -19.327 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -253.045006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.045006 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -80.796 Base-Backbone interact. energy: -0.597 local terms energy: -100.440046 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -10.172 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -159.366130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.366130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.366130 (E_RNA) where: Base-Base interactions energy: -66.946 where: short stacking energy: -47.315 Base-Backbone interact. energy: 3.338 local terms energy: -95.758369 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -0.847 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -144.320004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.320004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.320004 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -25.327 Base-Backbone interact. energy: 0.175 local terms energy: -104.804133 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -11.389 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -143.520237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.520237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.520237 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -40.408 Base-Backbone interact. energy: -0.437 local terms energy: -84.998203 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: 0.136 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -414.922749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.922749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.922749 (E_RNA) where: Base-Base interactions energy: -255.453 where: short stacking energy: -120.584 Base-Backbone interact. energy: -1.138 local terms energy: -158.331814 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -40.049 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -380.791757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.791757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791757 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -126.865 Base-Backbone interact. energy: -0.872 local terms energy: -146.657112 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -35.777 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -344.656414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.656414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.656414 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.072 local terms energy: -146.312386 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -33.889 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -331.033971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.033971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.033971 (E_RNA) where: Base-Base interactions energy: -188.094 where: short stacking energy: -104.744 Base-Backbone interact. energy: -1.046 local terms energy: -141.893886 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.922 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: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -284.468126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.468126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.468126 (E_RNA) where: Base-Base interactions energy: -156.729 where: short stacking energy: -100.358 Base-Backbone interact. energy: -0.017 local terms energy: -127.721643 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -20.837 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -258.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862851 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -85.543 Base-Backbone interact. energy: -0.726 local terms energy: -98.762322 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -20.117 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -208.332392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332392 (E_RNA) where: Base-Base interactions energy: -97.263 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.394 local terms energy: -110.675320 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -6.605 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -149.962600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.962600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962600 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.902 local terms energy: -92.567913 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -6.373 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -145.311084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.311084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.311084 (E_RNA) where: Base-Base interactions energy: -53.296 where: short stacking energy: -44.433 Base-Backbone interact. energy: 0.721 local terms energy: -92.736670 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -2.446 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -133.819717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.819717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.819717 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.048 local terms energy: -91.274353 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -5.912 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -428.046492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.046492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.046492 (E_RNA) where: Base-Base interactions energy: -278.459 where: short stacking energy: -134.728 Base-Backbone interact. energy: -1.412 local terms energy: -148.175178 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -35.217 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -371.012684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.012684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.012684 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.337 local terms energy: -144.498719 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.955 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -336.972203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.972203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.972203 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.784 local terms energy: -132.122417 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -25.208 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -296.852017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.852017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.852017 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -92.438 Base-Backbone interact. energy: 3.494 local terms energy: -132.132328 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -18.000 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -322.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.811538 (E_RNA) where: Base-Base interactions energy: -194.334 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.456 local terms energy: -128.021556 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -27.548 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: 113 Temperature: 1.150000 Total energy: -266.012736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.012736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.012736 (E_RNA) where: Base-Base interactions energy: -150.145 where: short stacking energy: -84.528 Base-Backbone interact. energy: -0.739 local terms energy: -115.128804 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.250 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -165.123812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.123812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.123812 (E_RNA) where: Base-Base interactions energy: -56.672 where: short stacking energy: -53.866 Base-Backbone interact. energy: -1.381 local terms energy: -107.070431 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -2.918 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -159.966204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.966204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.966204 (E_RNA) where: Base-Base interactions energy: -69.223 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.310 local terms energy: -90.433090 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -13.004 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -143.807230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.807230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.807230 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -34.863 Base-Backbone interact. energy: -1.103 local terms energy: -93.451553 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: 5.207 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -139.718571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.718571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.718571 (E_RNA) where: Base-Base interactions energy: -42.349 where: short stacking energy: -36.862 Base-Backbone interact. energy: -0.468 local terms energy: -96.901002 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -1.146 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -418.800841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.800841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.800841 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -135.058 Base-Backbone interact. energy: 0.464 local terms energy: -135.956524 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -34.007 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -373.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.481685 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.150 local terms energy: -144.010950 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -31.824 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -339.606007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.606007 (E_RNA) where: Base-Base interactions energy: -203.270 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.312 local terms energy: -136.024141 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -30.149 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -313.891916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.891916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.891916 (E_RNA) where: Base-Base interactions energy: -181.554 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.343 local terms energy: -131.995256 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -25.731 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -273.384911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.384911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.384911 (E_RNA) where: Base-Base interactions energy: -159.001 where: short stacking energy: -94.471 Base-Backbone interact. energy: 0.389 local terms energy: -114.773013 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -21.370 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -313.040637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.040637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.040637 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.121 local terms energy: -123.716810 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -32.496 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -163.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.400613 (E_RNA) where: Base-Base interactions energy: -74.706 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.620 local terms energy: -88.074575 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -5.619 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: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -171.428129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.428129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.428129 (E_RNA) where: Base-Base interactions energy: -76.130 where: short stacking energy: -58.468 Base-Backbone interact. energy: -0.807 local terms energy: -94.490548 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -5.260 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -159.454232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.454232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.454232 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.110 local terms energy: -97.210310 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -5.464 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -146.210478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.210478 (E_RNA) where: Base-Base interactions energy: -59.917 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.545 local terms energy: -85.749316 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 0.259 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -419.663934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.663934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.663934 (E_RNA) where: Base-Base interactions energy: -268.993 where: short stacking energy: -127.418 Base-Backbone interact. energy: -1.724 local terms energy: -148.947052 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -39.376 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -389.842353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.842353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.842353 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.253 local terms energy: -153.144263 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -33.759 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -338.984570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.984570 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.110 local terms energy: -131.992581 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -35.695 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -325.734619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734619 (E_RNA) where: Base-Base interactions energy: -196.855 where: short stacking energy: -105.490 Base-Backbone interact. energy: -1.758 local terms energy: -127.121698 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -17.572 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -281.350613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.350613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.350613 (E_RNA) where: Base-Base interactions energy: -162.499 where: short stacking energy: -92.580 Base-Backbone interact. energy: 0.450 local terms energy: -119.302310 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -17.273 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -312.218600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.218600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.218600 (E_RNA) where: Base-Base interactions energy: -187.369 where: short stacking energy: -98.800 Base-Backbone interact. energy: -1.170 local terms energy: -123.679656 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -28.136 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -196.656979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.656979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.656979 (E_RNA) where: Base-Base interactions energy: -97.870 where: short stacking energy: -69.952 Base-Backbone interact. energy: -0.586 local terms energy: -98.200963 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -10.372 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -178.129701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.129701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.129701 (E_RNA) where: Base-Base interactions energy: -78.998 where: short stacking energy: -50.158 Base-Backbone interact. energy: -1.758 local terms energy: -97.374239 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -6.446 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -141.588995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.588995 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -43.262 Base-Backbone interact. energy: 0.528 local terms energy: -82.076459 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: 7.214 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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -134.756485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.756485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.756485 (E_RNA) where: Base-Base interactions energy: -48.872 where: short stacking energy: -40.712 Base-Backbone interact. energy: -0.244 local terms energy: -85.640946 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -18.077 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: 116 Temperature: 0.900000 Total energy: -438.882193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.882193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.882193 (E_RNA) where: Base-Base interactions energy: -293.084 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.887 local terms energy: -144.911467 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -20.298 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: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -393.519828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519828 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -140.862 Base-Backbone interact. energy: -1.094 local terms energy: -147.713906 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -42.347 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -346.103398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103398 (E_RNA) where: Base-Base interactions energy: -212.091 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.621 local terms energy: -133.391575 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -30.038 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -317.721251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.721251 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -112.060 Base-Backbone interact. energy: 0.342 local terms energy: -133.281827 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -25.535 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -296.238707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.238707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.238707 (E_RNA) where: Base-Base interactions energy: -166.664 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.157 local terms energy: -129.417107 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -22.751 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -266.097548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.097548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097548 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -82.156 Base-Backbone interact. energy: -1.331 local terms energy: -122.622557 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -15.112 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -212.524854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.524854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.524854 (E_RNA) where: Base-Base interactions energy: -109.954 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.223 local terms energy: -102.347903 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -13.829 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -155.293659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.293659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.293659 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -51.806 Base-Backbone interact. energy: -2.527 local terms energy: -97.068774 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -7.876 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -149.813373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.813373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.813373 (E_RNA) where: Base-Base interactions energy: -54.370 where: short stacking energy: -54.074 Base-Backbone interact. energy: 1.538 local terms energy: -96.981290 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -5.848 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -131.943553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.943553 (E_RNA) where: Base-Base interactions energy: -52.672 where: short stacking energy: -29.330 Base-Backbone interact. energy: 5.669 local terms energy: -84.940874 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 5.112 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -417.844664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.844664 (E_RNA) where: Base-Base interactions energy: -281.117 where: short stacking energy: -129.360 Base-Backbone interact. energy: -1.728 local terms energy: -134.999477 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -36.797 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -384.721421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.721421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.721421 (E_RNA) where: Base-Base interactions energy: -233.860 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.650 local terms energy: -150.211412 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -28.851 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -346.671732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.671732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.671732 (E_RNA) where: Base-Base interactions energy: -210.098 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.231 local terms energy: -136.342659 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -38.355 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -331.348498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.348498 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.111 local terms energy: -126.120065 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -26.579 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -299.171392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.171392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.171392 (E_RNA) where: Base-Base interactions energy: -172.916 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.680 local terms energy: -125.575222 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -27.204 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -284.890506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.890506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.890506 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -86.321 Base-Backbone interact. energy: 0.576 local terms energy: -120.814697 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -19.726 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -184.626582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.626582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.626582 (E_RNA) where: Base-Base interactions energy: -78.334 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.028 local terms energy: -106.264795 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -18.368 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -148.767335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.767335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.767335 (E_RNA) where: Base-Base interactions energy: -64.594 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.650 local terms energy: -83.523032 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -0.892 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: 117 Temperature: 1.300000 Total energy: -171.109490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.109490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.109490 (E_RNA) where: Base-Base interactions energy: -76.355 where: short stacking energy: -42.579 Base-Backbone interact. energy: -0.431 local terms energy: -94.323176 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -3.333 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -138.043510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.043510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.043510 (E_RNA) where: Base-Base interactions energy: -56.778 where: short stacking energy: -42.777 Base-Backbone interact. energy: -2.248 local terms energy: -79.017188 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: 3.323 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -429.868494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.868494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868494 (E_RNA) where: Base-Base interactions energy: -286.415 where: short stacking energy: -134.395 Base-Backbone interact. energy: -1.242 local terms energy: -142.211417 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -35.182 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -372.912215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.912215 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -125.606 Base-Backbone interact. energy: -1.598 local terms energy: -141.444412 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.102 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -350.701967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.701967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.701967 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.005 local terms energy: -145.885477 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.052 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -297.411547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.411547 (E_RNA) where: Base-Base interactions energy: -186.418 where: short stacking energy: -82.940 Base-Backbone interact. energy: -0.952 local terms energy: -110.041895 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -12.657 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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -301.359389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.359389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.359389 (E_RNA) where: Base-Base interactions energy: -177.993 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.128 local terms energy: -123.238629 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -23.447 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -282.064939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.064939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.064939 (E_RNA) where: Base-Base interactions energy: -167.638 where: short stacking energy: -84.900 Base-Backbone interact. energy: -0.734 local terms energy: -113.693203 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -23.480 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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -167.387646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.387646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.387646 (E_RNA) where: Base-Base interactions energy: -63.342 where: short stacking energy: -50.587 Base-Backbone interact. energy: -1.485 local terms energy: -102.560853 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -4.912 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -155.310873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.310873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.310873 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -55.779 Base-Backbone interact. energy: -0.505 local terms energy: -84.423723 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -1.347 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -150.251130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.251130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.251130 (E_RNA) where: Base-Base interactions energy: -53.869 where: short stacking energy: -53.103 Base-Backbone interact. energy: -0.227 local terms energy: -96.155125 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -5.771 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -136.307111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.307111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.307111 (E_RNA) where: Base-Base interactions energy: -44.791 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.137 local terms energy: -91.379443 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -3.492 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -426.174720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.174720 (E_RNA) where: Base-Base interactions energy: -278.063 where: short stacking energy: -142.310 Base-Backbone interact. energy: -2.868 local terms energy: -145.243930 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -39.086 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: 119 Temperature: 0.950000 Total energy: -376.861617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.861617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.861617 (E_RNA) where: Base-Base interactions energy: -234.849 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.024 local terms energy: -141.988806 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -36.821 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -344.286073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.286073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.286073 (E_RNA) where: Base-Base interactions energy: -215.274 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.297 local terms energy: -128.714986 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -29.533 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -300.224057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.224057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.224057 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -98.064 Base-Backbone interact. energy: -2.218 local terms energy: -130.821027 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -19.423 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: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -277.269001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269001 (E_RNA) where: Base-Base interactions energy: -157.447 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.559 local terms energy: -119.263524 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -19.951 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -268.340534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.340534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.340534 (E_RNA) where: Base-Base interactions energy: -151.872 where: short stacking energy: -83.076 Base-Backbone interact. energy: -1.410 local terms energy: -115.059106 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -15.152 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -165.898521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.898521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.898521 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -56.571 Base-Backbone interact. energy: 2.167 local terms energy: -110.479415 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -7.854 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -178.215204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.215204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.215204 (E_RNA) where: Base-Base interactions energy: -69.920 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.361 local terms energy: -107.934412 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -12.343 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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -133.549354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.549354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.549354 (E_RNA) where: Base-Base interactions energy: -54.060 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.488 local terms energy: -79.001710 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: 3.772 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -140.542785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542785 (E_RNA) where: Base-Base interactions energy: -43.469 where: short stacking energy: -43.085 Base-Backbone interact. energy: 0.694 local terms energy: -97.768169 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: 3.400 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: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -427.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.808033 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.577 local terms energy: -151.814946 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -35.946 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: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -392.030556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.030556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.030556 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.005 local terms energy: -151.573047 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -38.725 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -333.395697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.395697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.395697 (E_RNA) where: Base-Base interactions energy: -190.708 where: short stacking energy: -94.372 Base-Backbone interact. energy: -1.622 local terms energy: -141.065796 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -31.450 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -308.214789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.214789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.214789 (E_RNA) where: Base-Base interactions energy: -180.066 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.276 local terms energy: -127.872773 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -28.399 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: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -298.310675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.310675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.310675 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.292 local terms energy: -123.871565 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -25.113 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -268.429518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.429518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.429518 (E_RNA) where: Base-Base interactions energy: -146.959 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.459 local terms energy: -121.011636 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -20.813 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: 120 Temperature: 1.200000 Total energy: -169.804083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.804083 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -59.321 Base-Backbone interact. energy: 0.297 local terms energy: -105.649287 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -4.560 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: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -161.473756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.473756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.473756 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.392 local terms energy: -98.916566 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -8.666 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: 120 Temperature: 1.300000 Total energy: -143.862822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.862822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.862822 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -49.614 Base-Backbone interact. energy: -0.723 local terms energy: -77.089594 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 1.855 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -148.228239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.228239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.228239 (E_RNA) where: Base-Base interactions energy: -58.396 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.383 local terms energy: -89.449486 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.949 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -414.704137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.704137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.704137 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -123.715 Base-Backbone interact. energy: -1.109 local terms energy: -147.221137 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -33.758 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.532094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532094 (E_RNA) where: Base-Base interactions energy: -243.421 where: short stacking energy: -132.222 Base-Backbone interact. energy: 0.114 local terms energy: -144.225405 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -39.754 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -338.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.557006 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.523 local terms energy: -128.882464 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -31.525 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -303.674899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.674899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.674899 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -99.950 Base-Backbone interact. energy: 2.138 local terms energy: -117.581642 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -19.235 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -296.552518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.552518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.552518 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.405 local terms energy: -122.548407 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -19.078 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -171.837514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.837514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.837514 (E_RNA) where: Base-Base interactions energy: -82.877 where: short stacking energy: -63.419 Base-Backbone interact. energy: -0.729 local terms energy: -88.231539 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -6.870 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: 121 Temperature: 1.200000 Total energy: -245.586123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.586123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.586123 (E_RNA) where: Base-Base interactions energy: -127.084 where: short stacking energy: -77.208 Base-Backbone interact. energy: -1.086 local terms energy: -117.416623 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -13.166 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -146.049094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.049094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.049094 (E_RNA) where: Base-Base interactions energy: -67.192 where: short stacking energy: -43.129 Base-Backbone interact. energy: -1.265 local terms energy: -77.592732 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: 4.733 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -140.278911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.278911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.278911 (E_RNA) where: Base-Base interactions energy: -44.648 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.548 local terms energy: -95.082586 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -8.537 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -130.398280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.398280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.398280 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -42.329 Base-Backbone interact. energy: 0.022 local terms energy: -83.171494 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: 2.646 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -403.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043731 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -112.181 Base-Backbone interact. energy: -1.388 local terms energy: -140.408654 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -27.242 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: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -385.280375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.280375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.280375 (E_RNA) where: Base-Base interactions energy: -244.497 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.666 local terms energy: -140.117633 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.597 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -364.375901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.375901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.375901 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -117.403 Base-Backbone interact. energy: 0.893 local terms energy: -146.736453 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.811 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -280.121632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.121632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.121632 (E_RNA) where: Base-Base interactions energy: -166.671 where: short stacking energy: -83.248 Base-Backbone interact. energy: -1.515 local terms energy: -111.935602 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.540 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -274.061889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.061889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.061889 (E_RNA) where: Base-Base interactions energy: -158.832 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.926 local terms energy: -114.304261 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -18.009 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -189.445451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.445451 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -73.009 Base-Backbone interact. energy: -0.342 local terms energy: -116.294721 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -15.922 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -236.059129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.059129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.059129 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.427 local terms energy: -100.787390 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -7.207 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -155.042908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.042908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.042908 (E_RNA) where: Base-Base interactions energy: -54.408 where: short stacking energy: -54.035 Base-Backbone interact. energy: 0.494 local terms energy: -101.129480 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -5.396 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -139.967056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.967056 (E_RNA) where: Base-Base interactions energy: -55.071 where: short stacking energy: -42.224 Base-Backbone interact. energy: -0.324 local terms energy: -84.571692 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.324 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -135.593068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.593068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.593068 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -38.025 Base-Backbone interact. energy: -0.184 local terms energy: -89.969128 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.066 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -402.149597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.149597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.149597 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -117.344 Base-Backbone interact. energy: -1.192 local terms energy: -154.045597 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.816 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -389.705332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705332 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.643 local terms energy: -151.037592 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -42.191 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -343.456103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.456103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.456103 (E_RNA) where: Base-Base interactions energy: -217.117 where: short stacking energy: -115.684 Base-Backbone interact. energy: -0.143 local terms energy: -126.195956 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -30.707 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -290.264530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264530 (E_RNA) where: Base-Base interactions energy: -160.927 where: short stacking energy: -98.029 Base-Backbone interact. energy: -1.087 local terms energy: -128.251005 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -23.971 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -287.240380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.240380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.240380 (E_RNA) where: Base-Base interactions energy: -157.398 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.335 local terms energy: -129.507840 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -26.992 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: 123 Temperature: 1.150000 Total energy: -259.632555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.632555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.632555 (E_RNA) where: Base-Base interactions energy: -151.264 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.126 local terms energy: -108.242429 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.720 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -159.458887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.458887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.458887 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -61.136 Base-Backbone interact. energy: 0.358 local terms energy: -89.145852 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -12.970 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -147.346209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.346209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.346209 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -28.140 Base-Backbone interact. energy: -0.569 local terms energy: -95.520930 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: 6.513 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: 123 Temperature: 1.300000 Total energy: -164.499922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.499922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.499922 (E_RNA) where: Base-Base interactions energy: -63.423 where: short stacking energy: -57.750 Base-Backbone interact. energy: -0.252 local terms energy: -100.824131 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -13.463 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -142.443552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.443552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.443552 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -47.753 Base-Backbone interact. energy: -1.613 local terms energy: -88.794021 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -4.354 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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -415.496666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.496666 (E_RNA) where: Base-Base interactions energy: -253.633 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.289 local terms energy: -161.575335 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -40.540 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -360.702828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.702828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.702828 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.505 local terms energy: -150.002630 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -36.048 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -335.290988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.290988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.290988 (E_RNA) where: Base-Base interactions energy: -203.118 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.060 local terms energy: -132.112587 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -26.552 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -276.637408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.637408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.637408 (E_RNA) where: Base-Base interactions energy: -164.564 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.158 local terms energy: -111.915906 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -16.473 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -283.456726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.456726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.456726 (E_RNA) where: Base-Base interactions energy: -159.640 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.188 local terms energy: -123.629162 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -27.470 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: 124 Temperature: 1.150000 Total energy: -246.429379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.429379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.429379 (E_RNA) where: Base-Base interactions energy: -136.849 where: short stacking energy: -80.620 Base-Backbone interact. energy: -0.372 local terms energy: -109.207907 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -17.077 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -212.114982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.114982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.114982 (E_RNA) where: Base-Base interactions energy: -113.066 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.029 local terms energy: -99.020187 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -18.265 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -165.094068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.094068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.094068 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.478 local terms energy: -95.073334 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -4.834 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -149.921670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.921670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.921670 (E_RNA) where: Base-Base interactions energy: -43.218 where: short stacking energy: -44.118 Base-Backbone interact. energy: -0.110 local terms energy: -106.594025 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -14.166 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -143.328087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.328087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.328087 (E_RNA) where: Base-Base interactions energy: -45.817 where: short stacking energy: -45.817 Base-Backbone interact. energy: -0.388 local terms energy: -97.123035 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -5.540 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -420.600189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.600189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.600189 (E_RNA) where: Base-Base interactions energy: -274.090 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.808 local terms energy: -145.702804 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.627 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -361.984120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.984120 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.778 local terms energy: -140.850780 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -36.726 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -357.485001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.485001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.485001 (E_RNA) where: Base-Base interactions energy: -214.670 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.908 local terms energy: -141.906823 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -28.948 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -332.881604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881604 (E_RNA) where: Base-Base interactions energy: -201.378 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.028 local terms energy: -131.476202 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -30.407 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -280.133137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.133137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.133137 (E_RNA) where: Base-Base interactions energy: -160.936 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.842 local terms energy: -118.354378 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -21.985 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -244.172648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.172648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.172648 (E_RNA) where: Base-Base interactions energy: -135.090 where: short stacking energy: -87.581 Base-Backbone interact. energy: -0.362 local terms energy: -108.721217 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -15.203 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -232.575891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.575891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.575891 (E_RNA) where: Base-Base interactions energy: -135.167 where: short stacking energy: -72.636 Base-Backbone interact. energy: -1.217 local terms energy: -96.191477 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -13.198 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -150.043409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.043409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.043409 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -46.573 Base-Backbone interact. energy: -0.292 local terms energy: -96.127563 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -2.940 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: 125 Temperature: 1.300000 Total energy: -143.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545695 (E_RNA) where: Base-Base interactions energy: -43.536 where: short stacking energy: -41.722 Base-Backbone interact. energy: -1.065 local terms energy: -98.945253 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -10.919 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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -135.036251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.036251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.036251 (E_RNA) where: Base-Base interactions energy: -43.585 where: short stacking energy: -39.652 Base-Backbone interact. energy: 0.588 local terms energy: -92.039048 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -7.488 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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -411.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.888050 (E_RNA) where: Base-Base interactions energy: -264.382 where: short stacking energy: -128.892 Base-Backbone interact. energy: -1.091 local terms energy: -146.415259 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.762 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -351.978186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.978186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.978186 (E_RNA) where: Base-Base interactions energy: -214.634 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.128 local terms energy: -137.215986 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -32.506 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -354.800869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.800869 (E_RNA) where: Base-Base interactions energy: -221.192 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.950 local terms energy: -132.658430 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -31.474 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -299.561630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.561630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.561630 (E_RNA) where: Base-Base interactions energy: -170.379 where: short stacking energy: -79.179 Base-Backbone interact. energy: -1.280 local terms energy: -127.903173 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -22.560 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -283.001257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.001257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.001257 (E_RNA) where: Base-Base interactions energy: -162.991 where: short stacking energy: -98.269 Base-Backbone interact. energy: 0.681 local terms energy: -120.691948 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -21.569 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -247.557898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.557898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.557898 (E_RNA) where: Base-Base interactions energy: -137.228 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.662 local terms energy: -109.667565 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -16.854 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -210.102864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.102864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.102864 (E_RNA) where: Base-Base interactions energy: -105.438 where: short stacking energy: -70.136 Base-Backbone interact. energy: 0.654 local terms energy: -105.318256 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -10.765 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -167.078754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.078754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.078754 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -52.533 Base-Backbone interact. energy: 0.431 local terms energy: -106.395553 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -0.521 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -165.706493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.706493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.706493 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.542 local terms energy: -98.810232 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -9.767 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -144.178601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.178601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.178601 (E_RNA) where: Base-Base interactions energy: -53.220 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.150 local terms energy: -90.808483 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -5.360 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -420.622598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.622598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622598 (E_RNA) where: Base-Base interactions energy: -269.690 where: short stacking energy: -132.816 Base-Backbone interact. energy: -2.379 local terms energy: -148.553377 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -25.692 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -359.919581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.919581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.919581 (E_RNA) where: Base-Base interactions energy: -213.870 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.848 local terms energy: -145.201600 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -32.443 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -359.778048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778048 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -129.593 Base-Backbone interact. energy: -0.101 local terms energy: -137.318233 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -36.141 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -298.677287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.677287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.677287 (E_RNA) where: Base-Base interactions energy: -172.746 where: short stacking energy: -91.884 Base-Backbone interact. energy: 0.100 local terms energy: -126.031881 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -18.811 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -294.532704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.532704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.532704 (E_RNA) where: Base-Base interactions energy: -179.418 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.196 local terms energy: -114.918907 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -18.033 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -309.320685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.320685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.320685 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.542 local terms energy: -133.636843 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -25.644 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: 127 Temperature: 1.200000 Total energy: -195.765792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.765792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.765792 (E_RNA) where: Base-Base interactions energy: -98.486 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.375 local terms energy: -96.905116 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -7.991 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -165.829644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.829644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.829644 (E_RNA) where: Base-Base interactions energy: -56.962 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.129 local terms energy: -108.738704 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -4.099 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -138.643489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.643489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.643489 (E_RNA) where: Base-Base interactions energy: -48.360 where: short stacking energy: -42.554 Base-Backbone interact. energy: -1.082 local terms energy: -89.201809 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -0.685 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -152.859003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.859003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.859003 (E_RNA) where: Base-Base interactions energy: -68.678 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.359 local terms energy: -83.822223 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -1.911 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -418.206392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.206392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.206392 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -132.463 Base-Backbone interact. energy: -1.567 local terms energy: -144.834460 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -32.783 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -372.273438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.273438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.273438 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -129.483 Base-Backbone interact. energy: 1.221 local terms energy: -142.768528 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -33.772 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -354.966711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.966711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.966711 (E_RNA) where: Base-Base interactions energy: -205.464 where: short stacking energy: -117.936 Base-Backbone interact. energy: -1.086 local terms energy: -148.416708 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -36.201 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -297.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.103876 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -90.754 Base-Backbone interact. energy: 0.598 local terms energy: -120.510067 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -19.008 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: 128 Temperature: 1.100000 Total energy: -319.893667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.893667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.893667 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.390 local terms energy: -116.092242 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -22.456 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -297.301641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.301641 (E_RNA) where: Base-Base interactions energy: -176.332 where: short stacking energy: -90.640 Base-Backbone interact. energy: -1.420 local terms energy: -119.549318 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -20.412 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: 128 Temperature: 1.200000 Total energy: -218.483965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.483965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.483965 (E_RNA) where: Base-Base interactions energy: -107.879 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.756 local terms energy: -109.848602 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -16.865 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -190.020871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.020871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.020871 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.389 local terms energy: -117.608389 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -22.040 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -129.584127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.584127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.584127 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.181 local terms energy: -90.242210 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -1.178 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -131.292302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.292302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.292302 (E_RNA) where: Base-Base interactions energy: -47.392 where: short stacking energy: -33.569 Base-Backbone interact. energy: -0.642 local terms energy: -83.258440 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -4.656 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: 129 Temperature: 0.900000 Total energy: -433.775954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.775954 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -129.479 Base-Backbone interact. energy: -2.071 local terms energy: -146.816753 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -33.515 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -382.888801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888801 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.551 local terms energy: -146.533304 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -34.590 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -346.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.650225 (E_RNA) where: Base-Base interactions energy: -212.762 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.033 local terms energy: -133.855484 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -32.381 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -309.756400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.756400 (E_RNA) where: Base-Base interactions energy: -188.530 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.776 local terms energy: -120.450930 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -20.794 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -313.370717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.370717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.370717 (E_RNA) where: Base-Base interactions energy: -191.512 where: short stacking energy: -106.257 Base-Backbone interact. energy: -1.055 local terms energy: -120.803779 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -31.679 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -272.390608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.390608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.390608 (E_RNA) where: Base-Base interactions energy: -179.415 where: short stacking energy: -86.384 Base-Backbone interact. energy: 0.115 local terms energy: -93.090202 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -15.136 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -153.821907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.821907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.821907 (E_RNA) where: Base-Base interactions energy: -54.561 where: short stacking energy: -37.117 Base-Backbone interact. energy: -0.326 local terms energy: -98.934709 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: 3.444 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -170.259526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.259526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.259526 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -52.368 Base-Backbone interact. energy: 0.012 local terms energy: -106.799603 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -9.814 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: 129 Temperature: 1.300000 Total energy: -147.386122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.386122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.386122 (E_RNA) where: Base-Base interactions energy: -59.310 where: short stacking energy: -55.703 Base-Backbone interact. energy: 0.720 local terms energy: -88.796180 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -0.558 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -142.599406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.599406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.599406 (E_RNA) where: Base-Base interactions energy: -43.852 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.287 local terms energy: -98.460272 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -5.360 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -433.080637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.080637 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -121.197 Base-Backbone interact. energy: -1.615 local terms energy: -146.951732 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -32.220 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: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -383.837575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.837575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.837575 (E_RNA) where: Base-Base interactions energy: -235.106 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.244 local terms energy: -148.487647 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -35.279 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -368.899358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.899358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.899358 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.201 local terms energy: -148.230930 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.781 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -313.609427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.609427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.609427 (E_RNA) where: Base-Base interactions energy: -175.205 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.149 local terms energy: -138.255601 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -31.817 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -316.734289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.734289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.734289 (E_RNA) where: Base-Base interactions energy: -183.238 where: short stacking energy: -86.762 Base-Backbone interact. energy: -0.488 local terms energy: -133.008297 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.712 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -260.506315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.506315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.506315 (E_RNA) where: Base-Base interactions energy: -152.508 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.508 local terms energy: -107.490100 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.598 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -154.643494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.643494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.643494 (E_RNA) where: Base-Base interactions energy: -61.467 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.835 local terms energy: -92.341463 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -2.688 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -161.401532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.401532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.401532 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -52.624 Base-Backbone interact. energy: 1.633 local terms energy: -102.062446 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -6.508 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: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -145.324363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.324363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.324363 (E_RNA) where: Base-Base interactions energy: -57.124 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.348 local terms energy: -87.852193 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -2.427 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -139.939178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.939178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.939178 (E_RNA) where: Base-Base interactions energy: -51.480 where: short stacking energy: -36.512 Base-Backbone interact. energy: -1.107 local terms energy: -87.352381 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: 3.054 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: 131 Temperature: 0.900000 Total energy: -437.738931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.738931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738931 (E_RNA) where: Base-Base interactions energy: -285.350 where: short stacking energy: -141.240 Base-Backbone interact. energy: -2.225 local terms energy: -150.163183 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.022 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -387.412754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.412754 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -131.473 Base-Backbone interact. energy: -1.158 local terms energy: -138.370845 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.333 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -341.773728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.773728 (E_RNA) where: Base-Base interactions energy: -200.039 where: short stacking energy: -123.932 Base-Backbone interact. energy: 0.042 local terms energy: -141.777148 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -34.361 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -346.582963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582963 (E_RNA) where: Base-Base interactions energy: -205.808 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.291 local terms energy: -140.484397 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.611 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -298.380604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.380604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.380604 (E_RNA) where: Base-Base interactions energy: -173.233 where: short stacking energy: -78.135 Base-Backbone interact. energy: -1.249 local terms energy: -123.897958 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -19.388 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: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -266.774457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.774457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.774457 (E_RNA) where: Base-Base interactions energy: -142.893 where: short stacking energy: -71.382 Base-Backbone interact. energy: -0.257 local terms energy: -123.624402 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -15.050 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -153.435457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.435457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.435457 (E_RNA) where: Base-Base interactions energy: -58.644 where: short stacking energy: -56.893 Base-Backbone interact. energy: 0.508 local terms energy: -95.299416 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -11.305 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -152.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.113105 (E_RNA) where: Base-Base interactions energy: -52.678 where: short stacking energy: -49.800 Base-Backbone interact. energy: -1.001 local terms energy: -98.434331 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -4.647 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -140.086084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.086084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.086084 (E_RNA) where: Base-Base interactions energy: -61.562 where: short stacking energy: -51.027 Base-Backbone interact. energy: -1.106 local terms energy: -77.418553 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 3.044 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -139.699639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.699639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.699639 (E_RNA) where: Base-Base interactions energy: -51.032 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.693 local terms energy: -87.975125 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 2.545 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -435.678361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.678361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.678361 (E_RNA) where: Base-Base interactions energy: -283.458 where: short stacking energy: -133.369 Base-Backbone interact. energy: -2.035 local terms energy: -150.184723 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -37.816 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -375.151135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151135 (E_RNA) where: Base-Base interactions energy: -244.166 where: short stacking energy: -119.785 Base-Backbone interact. energy: -1.899 local terms energy: -129.085842 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.419 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -349.770279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.770279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.770279 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.415 local terms energy: -142.942947 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -27.528 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -353.567775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.567775 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -110.732 Base-Backbone interact. energy: -0.731 local terms energy: -124.668493 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -25.564 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -283.381619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.381619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.381619 (E_RNA) where: Base-Base interactions energy: -166.992 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.879 local terms energy: -115.510908 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -16.991 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -273.977692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.977692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.977692 (E_RNA) where: Base-Base interactions energy: -152.235 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.279 local terms energy: -121.463125 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -12.170 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -171.886895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.886895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.886895 (E_RNA) where: Base-Base interactions energy: -73.463 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.404 local terms energy: -98.019508 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: 3.462 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -160.174827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.174827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.174827 (E_RNA) where: Base-Base interactions energy: -59.293 where: short stacking energy: -58.400 Base-Backbone interact. energy: 0.706 local terms energy: -101.587644 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: 0.913 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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -138.814966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.814966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.814966 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.209 local terms energy: -90.973930 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -0.633 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -142.321921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.321921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.321921 (E_RNA) where: Base-Base interactions energy: -70.227 where: short stacking energy: -48.596 Base-Backbone interact. energy: -0.645 local terms energy: -71.449593 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: 4.909 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -442.354964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.354964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.354964 (E_RNA) where: Base-Base interactions energy: -295.408 where: short stacking energy: -138.368 Base-Backbone interact. energy: -0.787 local terms energy: -146.160102 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -42.175 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -373.080250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.080250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.080250 (E_RNA) where: Base-Base interactions energy: -219.014 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.258 local terms energy: -153.808554 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -38.749 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -373.684134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684134 (E_RNA) where: Base-Base interactions energy: -228.123 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.692 local terms energy: -144.869695 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.128 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -337.954597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.954597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.954597 (E_RNA) where: Base-Base interactions energy: -210.593 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.419 local terms energy: -126.942522 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -26.355 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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -275.684665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.684665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.684665 (E_RNA) where: Base-Base interactions energy: -152.071 where: short stacking energy: -91.170 Base-Backbone interact. energy: -1.176 local terms energy: -122.437075 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -14.147 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -285.832418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.832418 (E_RNA) where: Base-Base interactions energy: -161.608 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.609 local terms energy: -123.615277 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -18.674 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -164.646561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.646561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.646561 (E_RNA) where: Base-Base interactions energy: -58.768 where: short stacking energy: -54.594 Base-Backbone interact. energy: -0.336 local terms energy: -105.541935 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -20.706 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -154.623325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.623325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.623325 (E_RNA) where: Base-Base interactions energy: -65.814 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.923 local terms energy: -87.886774 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -2.319 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -147.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.219171 (E_RNA) where: Base-Base interactions energy: -53.909 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.333 local terms energy: -92.977606 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: 3.004 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -144.746727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.746727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.746727 (E_RNA) where: Base-Base interactions energy: -61.341 where: short stacking energy: -40.392 Base-Backbone interact. energy: 1.666 local terms energy: -85.072171 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: 3.836 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: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -428.299817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.299817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.299817 (E_RNA) where: Base-Base interactions energy: -292.990 where: short stacking energy: -127.788 Base-Backbone interact. energy: -0.128 local terms energy: -135.181408 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -36.762 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -380.487338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.487338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.487338 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.117 local terms energy: -150.788460 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.323 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -370.653115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.653115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.653115 (E_RNA) where: Base-Base interactions energy: -225.578 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.321 local terms energy: -144.753733 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -32.755 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -347.609928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.609928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.609928 (E_RNA) where: Base-Base interactions energy: -212.771 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.325 local terms energy: -134.513507 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -35.650 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -289.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.478279 (E_RNA) where: Base-Base interactions energy: -167.841 where: short stacking energy: -87.364 Base-Backbone interact. energy: -2.370 local terms energy: -119.267254 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -17.413 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -278.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.182829 (E_RNA) where: Base-Base interactions energy: -156.919 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.396 local terms energy: -120.867639 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_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: 134 Temperature: 1.200000 Total energy: -187.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.702855 (E_RNA) where: Base-Base interactions energy: -93.671 where: short stacking energy: -68.521 Base-Backbone interact. energy: -1.149 local terms energy: -92.883008 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -5.112 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: 134 Temperature: 1.250000 Total energy: -138.331356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.331356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.331356 (E_RNA) where: Base-Base interactions energy: -50.958 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.383 local terms energy: -86.990289 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: 1.082 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -148.290501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.290501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.290501 (E_RNA) where: Base-Base interactions energy: -65.963 where: short stacking energy: -47.128 Base-Backbone interact. energy: -2.292 local terms energy: -80.035893 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: 4.376 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -154.934246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.934246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.934246 (E_RNA) where: Base-Base interactions energy: -53.071 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.966 local terms energy: -100.897480 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -10.190 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -436.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.831386 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -134.453 Base-Backbone interact. energy: -1.842 local terms energy: -148.864899 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -38.267 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -375.733371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.733371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.733371 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.068 local terms energy: -147.904803 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -36.784 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -354.756858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.756858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.756858 (E_RNA) where: Base-Base interactions energy: -232.012 where: short stacking energy: -130.391 Base-Backbone interact. energy: 0.804 local terms energy: -123.549402 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -14.651 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -348.780331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.780331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.780331 (E_RNA) where: Base-Base interactions energy: -216.921 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.139 local terms energy: -131.719978 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -28.224 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: 135 Temperature: 1.100000 Total energy: -312.303479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.303479 (E_RNA) where: Base-Base interactions energy: -187.448 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.535 local terms energy: -124.320443 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -22.014 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -272.823012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.823012 (E_RNA) where: Base-Base interactions energy: -166.929 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.237 local terms energy: -105.657593 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -12.033 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -203.730054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.730054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.730054 (E_RNA) where: Base-Base interactions energy: -99.444 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.539 local terms energy: -103.747345 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -6.341 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: 135 Temperature: 1.250000 Total energy: -172.362247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.362247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.362247 (E_RNA) where: Base-Base interactions energy: -78.399 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.290 local terms energy: -93.674061 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -2.420 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -139.360147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.360147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.360147 (E_RNA) where: Base-Base interactions energy: -52.174 where: short stacking energy: -44.084 Base-Backbone interact. energy: -1.152 local terms energy: -86.034624 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: 0.349 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -148.806390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.806390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.806390 (E_RNA) where: Base-Base interactions energy: -61.260 where: short stacking energy: -47.962 Base-Backbone interact. energy: 2.996 local terms energy: -90.541864 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -0.856 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -424.949480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.949480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.949480 (E_RNA) where: Base-Base interactions energy: -293.269 where: short stacking energy: -118.511 Base-Backbone interact. energy: -1.699 local terms energy: -129.980854 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -33.122 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: 136 Temperature: 0.950000 Total energy: -370.706523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.706523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706523 (E_RNA) where: Base-Base interactions energy: -226.632 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.126 local terms energy: -143.947889 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -36.574 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -352.995381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.995381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.995381 (E_RNA) where: Base-Base interactions energy: -207.408 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.205 local terms energy: -145.382893 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -38.089 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -352.876517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.876517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.876517 (E_RNA) where: Base-Base interactions energy: -216.714 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.126 local terms energy: -136.036948 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -32.427 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: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -267.374572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.374572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.374572 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.349 local terms energy: -111.052718 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -16.949 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -296.000697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.000697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.000697 (E_RNA) where: Base-Base interactions energy: -167.853 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.025 local terms energy: -128.123039 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -29.349 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: 136 Temperature: 1.200000 Total energy: -163.171688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.171688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.171688 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -46.023 Base-Backbone interact. energy: 1.516 local terms energy: -102.148110 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -0.394 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -165.814873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.814873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.814873 (E_RNA) where: Base-Base interactions energy: -73.502 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.489 local terms energy: -91.823353 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -7.650 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -143.537538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.537538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.537538 (E_RNA) where: Base-Base interactions energy: -60.979 where: short stacking energy: -40.757 Base-Backbone interact. energy: -0.781 local terms energy: -81.776681 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: 3.773 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -132.795031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.795031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.795031 (E_RNA) where: Base-Base interactions energy: -33.533 where: short stacking energy: -30.616 Base-Backbone interact. energy: 0.379 local terms energy: -99.640921 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -2.362 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -445.486921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.486921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.486921 (E_RNA) where: Base-Base interactions energy: -291.623 where: short stacking energy: -122.334 Base-Backbone interact. energy: -2.794 local terms energy: -151.069317 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -34.903 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -371.003645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.003645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.003645 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.571 local terms energy: -146.418928 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.997 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: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -350.897138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.897138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.897138 (E_RNA) where: Base-Base interactions energy: -210.390 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.787 local terms energy: -139.720197 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -31.597 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -325.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.895206 (E_RNA) where: Base-Base interactions energy: -189.008 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.701 local terms energy: -136.186729 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -26.323 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -270.510383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.510383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.510383 (E_RNA) where: Base-Base interactions energy: -149.355 where: short stacking energy: -90.137 Base-Backbone interact. energy: -0.238 local terms energy: -120.918026 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -17.776 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -265.155028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.155028 (E_RNA) where: Base-Base interactions energy: -147.838 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.949 local terms energy: -116.367372 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -20.253 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: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -173.377546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.377546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.377546 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -41.460 Base-Backbone interact. energy: 0.678 local terms energy: -102.536507 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -1.074 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -166.338198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.338198 (E_RNA) where: Base-Base interactions energy: -66.031 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.492 local terms energy: -99.814596 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -3.918 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: 137 Temperature: 1.300000 Total energy: -141.440083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.440083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.440083 (E_RNA) where: Base-Base interactions energy: -53.632 where: short stacking energy: -39.503 Base-Backbone interact. energy: 2.681 local terms energy: -90.489113 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -2.865 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -129.349652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.349652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.349652 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -32.182 Base-Backbone interact. energy: -1.025 local terms energy: -90.942698 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: 0.682 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -449.391411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.391411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.391411 (E_RNA) where: Base-Base interactions energy: -284.109 where: short stacking energy: -118.456 Base-Backbone interact. energy: -2.750 local terms energy: -162.532230 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -34.128 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -364.878114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.878114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.878114 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.250 local terms energy: -140.414316 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -30.910 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -346.911968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911968 (E_RNA) where: Base-Base interactions energy: -202.932 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.569 local terms energy: -143.411464 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -32.545 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -326.398542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.398542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.398542 (E_RNA) where: Base-Base interactions energy: -195.804 where: short stacking energy: -105.559 Base-Backbone interact. energy: -0.710 local terms energy: -129.884905 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -20.969 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -274.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.723709 (E_RNA) where: Base-Base interactions energy: -153.914 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.685 local terms energy: -120.124499 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -14.983 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -304.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.695753 (E_RNA) where: Base-Base interactions energy: -183.302 where: short stacking energy: -102.968 Base-Backbone interact. energy: 1.648 local terms energy: -123.041807 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -18.891 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -181.095724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.095724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.095724 (E_RNA) where: Base-Base interactions energy: -85.597 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.442 local terms energy: -95.056774 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -14.804 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -212.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.660320 (E_RNA) where: Base-Base interactions energy: -103.083 where: short stacking energy: -59.005 Base-Backbone interact. energy: 0.645 local terms energy: -110.221983 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -8.576 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -142.184216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.184216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184216 (E_RNA) where: Base-Base interactions energy: -47.633 where: short stacking energy: -45.036 Base-Backbone interact. energy: -0.700 local terms energy: -93.851254 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -14.043 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -146.895619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.895619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.895619 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -29.818 Base-Backbone interact. energy: 1.621 local terms energy: -83.373560 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: 5.610 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -440.337237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.337237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.337237 (E_RNA) where: Base-Base interactions energy: -277.716 where: short stacking energy: -124.923 Base-Backbone interact. energy: -2.931 local terms energy: -159.690098 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -40.087 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -364.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448793 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.641 local terms energy: -134.298137 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -31.055 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -357.105827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.105827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.105827 (E_RNA) where: Base-Base interactions energy: -226.166 where: short stacking energy: -116.087 Base-Backbone interact. energy: 0.226 local terms energy: -131.165929 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -34.064 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: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -306.802313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.802313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.802313 (E_RNA) where: Base-Base interactions energy: -172.453 where: short stacking energy: -100.743 Base-Backbone interact. energy: 0.610 local terms energy: -134.959249 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -27.823 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -318.223324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.223324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.223324 (E_RNA) where: Base-Base interactions energy: -198.019 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.691 local terms energy: -119.513176 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -22.314 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -290.209944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.209944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.209944 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -99.498 Base-Backbone interact. energy: 0.454 local terms energy: -129.588713 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -23.230 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -169.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.315497 (E_RNA) where: Base-Base interactions energy: -66.552 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.439 local terms energy: -102.324501 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -13.281 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -149.892901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.892901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.892901 (E_RNA) where: Base-Base interactions energy: -55.352 where: short stacking energy: -51.858 Base-Backbone interact. energy: -0.813 local terms energy: -93.727985 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 1.300000 Total energy: -228.196517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.196517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.196517 (E_RNA) where: Base-Base interactions energy: -126.079 where: short stacking energy: -70.048 Base-Backbone interact. energy: -1.510 local terms energy: -100.606956 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -12.771 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -134.631238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.631238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.631238 (E_RNA) where: Base-Base interactions energy: -55.551 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.525 local terms energy: -78.555390 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: 0.175 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -425.989515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.989515 (E_RNA) where: Base-Base interactions energy: -279.773 where: short stacking energy: -126.303 Base-Backbone interact. energy: -2.301 local terms energy: -143.915269 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -31.898 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: 140 Temperature: 0.950000 Total energy: -362.950004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.950004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.950004 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -109.804 Base-Backbone interact. energy: 0.145 local terms energy: -140.816136 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -29.858 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -389.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.529020 (E_RNA) where: Base-Base interactions energy: -236.402 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.708 local terms energy: -152.419030 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.094 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -288.984970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984970 (E_RNA) where: Base-Base interactions energy: -162.489 where: short stacking energy: -100.765 Base-Backbone interact. energy: -0.566 local terms energy: -125.930655 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -24.514 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -309.145766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.145766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.145766 (E_RNA) where: Base-Base interactions energy: -179.229 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.758 local terms energy: -129.158394 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.945 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -299.780970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.780970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780970 (E_RNA) where: Base-Base interactions energy: -176.789 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.160 local terms energy: -122.831811 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -22.826 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -160.279058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.279058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.279058 (E_RNA) where: Base-Base interactions energy: -53.008 where: short stacking energy: -51.420 Base-Backbone interact. energy: 0.635 local terms energy: -107.905842 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -1.135 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -168.474996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.474996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.474996 (E_RNA) where: Base-Base interactions energy: -84.108 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.318 local terms energy: -84.048644 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -4.661 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -239.142153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.142153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.142153 (E_RNA) where: Base-Base interactions energy: -133.174 where: short stacking energy: -63.365 Base-Backbone interact. energy: 0.487 local terms energy: -106.455385 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -9.778 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -130.195798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.195798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.195798 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -35.280 Base-Backbone interact. energy: -1.185 local terms energy: -81.625196 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: 6.906 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -418.070586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.070586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070586 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -130.158 Base-Backbone interact. energy: -2.509 local terms energy: -137.552896 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -33.621 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -392.928654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.928654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.928654 (E_RNA) where: Base-Base interactions energy: -235.708 where: short stacking energy: -134.609 Base-Backbone interact. energy: -1.279 local terms energy: -155.942079 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -43.362 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -356.068356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.068356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.068356 (E_RNA) where: Base-Base interactions energy: -226.487 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.758 local terms energy: -128.823080 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -38.168 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: 141 Temperature: 1.050000 Total energy: -318.136812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.136812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.136812 (E_RNA) where: Base-Base interactions energy: -195.415 where: short stacking energy: -110.752 Base-Backbone interact. energy: -1.066 local terms energy: -121.656004 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -25.644 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -293.202575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.202575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.202575 (E_RNA) where: Base-Base interactions energy: -164.441 where: short stacking energy: -88.335 Base-Backbone interact. energy: 0.084 local terms energy: -128.845528 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -20.027 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -303.870237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.870237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.870237 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.334 local terms energy: -123.574659 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -19.444 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -159.442644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.442644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.442644 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.328 local terms energy: -105.518652 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -6.819 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -228.774891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.774891 (E_RNA) where: Base-Base interactions energy: -134.193 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.633 local terms energy: -93.949045 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -9.445 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: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -148.499114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.499114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.499114 (E_RNA) where: Base-Base interactions energy: -50.175 where: short stacking energy: -36.305 Base-Backbone interact. energy: 0.668 local terms energy: -98.991864 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -1.825 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -127.379576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.379576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.379576 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -36.555 Base-Backbone interact. energy: -0.645 local terms energy: -84.301123 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -1.540 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -428.070206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.070206 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -122.879 Base-Backbone interact. energy: -1.668 local terms energy: -156.717617 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.509 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -363.883811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.883811 (E_RNA) where: Base-Base interactions energy: -229.925 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.666 local terms energy: -133.292710 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -39.682 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -345.260975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.260975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.260975 (E_RNA) where: Base-Base interactions energy: -212.498 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.619 local terms energy: -132.143283 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -21.585 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -354.215861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.215861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215861 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.149 local terms energy: -147.292903 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -35.539 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -304.098915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.098915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.098915 (E_RNA) where: Base-Base interactions energy: -178.588 where: short stacking energy: -84.702 Base-Backbone interact. energy: -0.607 local terms energy: -124.903390 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -19.850 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -289.812788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.812788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.812788 (E_RNA) where: Base-Base interactions energy: -171.511 where: short stacking energy: -89.642 Base-Backbone interact. energy: 0.183 local terms energy: -118.485264 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -25.747 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -240.830591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.830591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.830591 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -64.059 Base-Backbone interact. energy: -0.583 local terms energy: -109.957032 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -13.441 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -153.386120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.386120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.386120 (E_RNA) where: Base-Base interactions energy: -56.571 where: short stacking energy: -44.985 Base-Backbone interact. energy: 0.363 local terms energy: -97.177337 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -4.433 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -135.102196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.102196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.102196 (E_RNA) where: Base-Base interactions energy: -46.046 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.434 local terms energy: -88.622606 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -0.453 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -136.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.834291 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.379 local terms energy: -86.489609 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: 7.336 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -436.005187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.005187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.005187 (E_RNA) where: Base-Base interactions energy: -282.896 where: short stacking energy: -138.122 Base-Backbone interact. energy: 1.683 local terms energy: -154.792280 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.115 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -376.881847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.881847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.881847 (E_RNA) where: Base-Base interactions energy: -217.950 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.678 local terms energy: -158.253488 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -41.086 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -316.501531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.501531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.501531 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.325 local terms energy: -120.827778 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -15.464 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -343.116089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.116089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.116089 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.579 local terms energy: -138.202947 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -31.521 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -306.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.144069 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -102.330 Base-Backbone interact. energy: 0.073 local terms energy: -128.872610 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -25.664 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: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -290.285234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285234 (E_RNA) where: Base-Base interactions energy: -163.192 where: short stacking energy: -93.029 Base-Backbone interact. energy: 0.171 local terms energy: -127.264136 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -21.630 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -206.131217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.131217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.131217 (E_RNA) where: Base-Base interactions energy: -103.554 where: short stacking energy: -62.196 Base-Backbone interact. energy: -1.200 local terms energy: -101.377482 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -5.175 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -192.991458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991458 (E_RNA) where: Base-Base interactions energy: -81.836 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.108 local terms energy: -111.047602 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -14.400 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -135.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.185166 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -38.419 Base-Backbone interact. energy: 1.518 local terms energy: -89.066602 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: 1.622 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -135.232775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.232775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.232775 (E_RNA) where: Base-Base interactions energy: -45.121 where: short stacking energy: -38.634 Base-Backbone interact. energy: -0.692 local terms energy: -89.420047 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -0.240 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -434.053005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.053005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053005 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -119.575 Base-Backbone interact. energy: -1.565 local terms energy: -153.813317 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.769 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -390.871655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.871655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.871655 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -129.535 Base-Backbone interact. energy: -1.434 local terms energy: -156.019153 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -38.576 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: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -360.525732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.525732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.525732 (E_RNA) where: Base-Base interactions energy: -215.216 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.186 local terms energy: -145.124068 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -39.005 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -305.376229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.376229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376229 (E_RNA) where: Base-Base interactions energy: -177.114 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.953 local terms energy: -127.309190 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -17.090 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -306.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.676420 (E_RNA) where: Base-Base interactions energy: -183.526 where: short stacking energy: -85.548 Base-Backbone interact. energy: 0.073 local terms energy: -123.223398 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -16.166 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -291.470881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.470881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.470881 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -78.426 Base-Backbone interact. energy: -0.407 local terms energy: -116.483529 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -14.518 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -248.119215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.119215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.119215 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -97.825 Base-Backbone interact. energy: 1.172 local terms energy: -101.306566 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -19.567 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -165.047662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.047662 (E_RNA) where: Base-Base interactions energy: -61.785 where: short stacking energy: -58.643 Base-Backbone interact. energy: -1.901 local terms energy: -101.361523 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -10.427 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -138.516607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.516607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.516607 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -41.235 Base-Backbone interact. energy: 0.867 local terms energy: -83.586379 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: 3.131 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -136.525193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.525193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.525193 (E_RNA) where: Base-Base interactions energy: -52.896 where: short stacking energy: -52.739 Base-Backbone interact. energy: 4.031 local terms energy: -87.660661 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -3.799 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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -445.985762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.985762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.985762 (E_RNA) where: Base-Base interactions energy: -301.516 where: short stacking energy: -141.694 Base-Backbone interact. energy: 0.453 local terms energy: -144.922862 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -41.212 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -385.177209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.177209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177209 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.043 local terms energy: -147.719208 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.407 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -360.734263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.734263 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.611 local terms energy: -121.116298 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -31.702 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -313.085650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.085650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.085650 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -98.201 Base-Backbone interact. energy: -1.118 local terms energy: -120.631810 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -20.421 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -304.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.168682 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -101.311 Base-Backbone interact. energy: 0.042 local terms energy: -122.742481 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -26.127 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -311.331083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.331083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.331083 (E_RNA) where: Base-Base interactions energy: -183.940 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.765 local terms energy: -126.626831 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.720 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -245.969995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.969995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.969995 (E_RNA) where: Base-Base interactions energy: -147.544 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.964 local terms energy: -97.461851 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -7.243 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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -161.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.207887 (E_RNA) where: Base-Base interactions energy: -63.129 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.446 local terms energy: -97.632583 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -6.104 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -144.501581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.501581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.501581 (E_RNA) where: Base-Base interactions energy: -50.575 where: short stacking energy: -35.581 Base-Backbone interact. energy: -0.655 local terms energy: -93.271156 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -0.888 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -144.873745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.873745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.873745 (E_RNA) where: Base-Base interactions energy: -58.962 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.086 local terms energy: -85.825787 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -4.540 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -442.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.747081 (E_RNA) where: Base-Base interactions energy: -285.025 where: short stacking energy: -140.357 Base-Backbone interact. energy: -1.075 local terms energy: -156.647523 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -42.307 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -371.847551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.847551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.847551 (E_RNA) where: Base-Base interactions energy: -223.678 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.142 local terms energy: -148.027437 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.375 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -360.468705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.468705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.468705 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -115.816 Base-Backbone interact. energy: -1.310 local terms energy: -133.754347 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -30.685 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: 146 Temperature: 1.050000 Total energy: -305.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.992326 (E_RNA) where: Base-Base interactions energy: -176.761 where: short stacking energy: -92.986 Base-Backbone interact. energy: -2.055 local terms energy: -127.176328 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -23.788 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -314.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.948234 (E_RNA) where: Base-Base interactions energy: -186.034 where: short stacking energy: -96.507 Base-Backbone interact. energy: -1.173 local terms energy: -127.741338 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -22.890 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -286.024222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.024222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.024222 (E_RNA) where: Base-Base interactions energy: -167.987 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.765 local terms energy: -117.272532 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -14.288 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -240.715891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.715891 (E_RNA) where: Base-Base interactions energy: -133.876 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.169 local terms energy: -106.670554 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -9.509 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: 146 Temperature: 1.250000 Total energy: -192.171026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.171026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171026 (E_RNA) where: Base-Base interactions energy: -95.946 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.359 local terms energy: -95.865498 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -4.498 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -141.313001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.313001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.313001 (E_RNA) where: Base-Base interactions energy: -47.580 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.474 local terms energy: -93.259079 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -6.940 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: 146 Temperature: 1.350000 Total energy: -130.215171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.215171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.215171 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.554 local terms energy: -92.144910 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: 3.624 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -451.868881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.868881 (E_RNA) where: Base-Base interactions energy: -308.204 where: short stacking energy: -138.973 Base-Backbone interact. energy: -2.486 local terms energy: -141.179243 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -41.618 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -369.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.485251 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.179 local terms energy: -136.746266 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -30.729 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -378.630075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.630075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630075 (E_RNA) where: Base-Base interactions energy: -231.051 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.039 local terms energy: -147.540407 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.796 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: 147 Temperature: 1.050000 Total energy: -310.380348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.380348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.380348 (E_RNA) where: Base-Base interactions energy: -174.765 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.111 local terms energy: -135.504281 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -26.198 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -305.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947167 (E_RNA) where: Base-Base interactions energy: -184.942 where: short stacking energy: -94.707 Base-Backbone interact. energy: -0.464 local terms energy: -120.541901 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -22.460 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -252.358760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.358760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.358760 (E_RNA) where: Base-Base interactions energy: -145.511 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.856 local terms energy: -105.991841 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -12.343 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -253.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.827900 (E_RNA) where: Base-Base interactions energy: -153.386 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.087 local terms energy: -100.355131 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -11.928 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -186.519821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.519821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.519821 (E_RNA) where: Base-Base interactions energy: -90.569 where: short stacking energy: -56.555 Base-Backbone interact. energy: -2.458 local terms energy: -93.491865 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: 1.334 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: 147 Temperature: 1.300000 Total energy: -150.017807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.017807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.017807 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -47.701 Base-Backbone interact. energy: -1.300 local terms energy: -88.395436 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 5.206 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -137.862418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.862418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.862418 (E_RNA) where: Base-Base interactions energy: -42.533 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.190 local terms energy: -95.139728 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: 0.345 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -407.633778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.633778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.633778 (E_RNA) where: Base-Base interactions energy: -267.054 where: short stacking energy: -108.956 Base-Backbone interact. energy: -2.192 local terms energy: -138.387616 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -30.802 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: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -371.474088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474088 (E_RNA) where: Base-Base interactions energy: -231.397 where: short stacking energy: -129.906 Base-Backbone interact. energy: -0.138 local terms energy: -139.939099 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -36.070 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -358.092268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.092268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.092268 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -102.315 Base-Backbone interact. energy: -1.499 local terms energy: -133.735262 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -28.646 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -334.979319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.979319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.979319 (E_RNA) where: Base-Base interactions energy: -196.600 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.291 local terms energy: -138.088295 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.388 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -293.529460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.529460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.529460 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -86.527 Base-Backbone interact. energy: 0.182 local terms energy: -126.761964 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -20.576 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -277.729985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.729985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.729985 (E_RNA) where: Base-Base interactions energy: -162.564 where: short stacking energy: -88.850 Base-Backbone interact. energy: -2.261 local terms energy: -112.905333 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -15.844 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: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -266.714213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.714213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.714213 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.299 local terms energy: -112.889363 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -10.490 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -155.278828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.278828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.278828 (E_RNA) where: Base-Base interactions energy: -57.543 where: short stacking energy: -54.887 Base-Backbone interact. energy: -0.313 local terms energy: -97.423480 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -6.280 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: 148 Temperature: 1.300000 Total energy: -134.635053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.635053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.635053 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -41.074 Base-Backbone interact. energy: -0.325 local terms energy: -89.197693 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: 2.255 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: 148 Temperature: 1.350000 Total energy: -137.770965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.770965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.770965 (E_RNA) where: Base-Base interactions energy: -45.435 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.743 local terms energy: -91.593314 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: 0.605 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -428.388809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.388809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.388809 (E_RNA) where: Base-Base interactions energy: -290.680 where: short stacking energy: -135.475 Base-Backbone interact. energy: -0.387 local terms energy: -137.322276 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -35.277 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -372.185999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.185999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.185999 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.063 local terms energy: -150.602316 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -38.620 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -362.290819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290819 (E_RNA) where: Base-Base interactions energy: -238.172 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.121 local terms energy: -123.997031 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -33.668 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -336.552484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.552484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.552484 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -109.092 Base-Backbone interact. energy: 1.650 local terms energy: -143.532142 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -33.936 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: 149 Temperature: 1.100000 Total energy: -304.484054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.484054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.484054 (E_RNA) where: Base-Base interactions energy: -186.500 where: short stacking energy: -95.858 Base-Backbone interact. energy: -1.429 local terms energy: -116.555810 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -24.405 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -308.254082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.254082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254082 (E_RNA) where: Base-Base interactions energy: -191.655 where: short stacking energy: -100.718 Base-Backbone interact. energy: 1.741 local terms energy: -118.339608 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -27.076 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -267.618852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.618852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618852 (E_RNA) where: Base-Base interactions energy: -148.620 where: short stacking energy: -69.050 Base-Backbone interact. energy: -0.337 local terms energy: -118.662355 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -19.106 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -160.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.597307 (E_RNA) where: Base-Base interactions energy: -63.985 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.958 local terms energy: -95.654175 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -9.571 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -148.713862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.713862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.713862 (E_RNA) where: Base-Base interactions energy: -54.647 where: short stacking energy: -49.273 Base-Backbone interact. energy: -0.409 local terms energy: -93.657075 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -10.064 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -149.572457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.572457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.572457 (E_RNA) where: Base-Base interactions energy: -56.485 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.488 local terms energy: -92.600289 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -4.595 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: 150 Temperature: 0.900000 Total energy: -421.890725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.890725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.890725 (E_RNA) where: Base-Base interactions energy: -271.960 where: short stacking energy: -126.271 Base-Backbone interact. energy: -2.764 local terms energy: -147.167121 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -37.775 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -363.915080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.915080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915080 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.050 local terms energy: -143.398503 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.519 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: 150 Temperature: 1.000000 Total energy: -372.465301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.465301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465301 (E_RNA) where: Base-Base interactions energy: -224.761 where: short stacking energy: -121.258 Base-Backbone interact. energy: -1.361 local terms energy: -146.343236 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.410 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -319.983070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.983070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.983070 (E_RNA) where: Base-Base interactions energy: -200.603 where: short stacking energy: -107.736 Base-Backbone interact. energy: -1.131 local terms energy: -118.248756 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -25.814 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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -331.423869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423869 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.370 local terms energy: -130.156035 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -30.042 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -326.403231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.403231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.403231 (E_RNA) where: Base-Base interactions energy: -189.754 where: short stacking energy: -106.152 Base-Backbone interact. energy: -1.532 local terms energy: -135.117366 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.759 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -262.483835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.483835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.483835 (E_RNA) where: Base-Base interactions energy: -156.496 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.337 local terms energy: -105.650669 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -17.057 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -153.640106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.640106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.640106 (E_RNA) where: Base-Base interactions energy: -61.228 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.596 local terms energy: -91.815856 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: 0.875 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -143.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.652657 (E_RNA) where: Base-Base interactions energy: -45.922 where: short stacking energy: -45.922 Base-Backbone interact. energy: 1.359 local terms energy: -99.088918 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -3.364 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -147.014721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.014721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.014721 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -50.136 Base-Backbone interact. energy: -0.402 local terms energy: -91.256089 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -2.235 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -430.879776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.879776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.879776 (E_RNA) where: Base-Base interactions energy: -280.450 where: short stacking energy: -125.782 Base-Backbone interact. energy: -1.324 local terms energy: -149.105807 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -35.978 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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -345.605466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.605466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.605466 (E_RNA) where: Base-Base interactions energy: -207.182 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.354 local terms energy: -138.069746 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -32.990 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: 151 Temperature: 1.000000 Total energy: -375.085347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.085347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.085347 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.599 local terms energy: -137.462525 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.234 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -335.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.041398 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.039 local terms energy: -138.499744 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -33.161 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -323.905043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.905043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.905043 (E_RNA) where: Base-Base interactions energy: -189.725 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.386 local terms energy: -133.794595 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -31.875 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: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -287.521512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.521512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.521512 (E_RNA) where: Base-Base interactions energy: -161.734 where: short stacking energy: -85.722 Base-Backbone interact. energy: 1.029 local terms energy: -126.817079 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -20.980 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -256.571236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.571236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.571236 (E_RNA) where: Base-Base interactions energy: -133.856 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.281 local terms energy: -122.433870 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -17.550 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -150.952560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.952560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.952560 (E_RNA) where: Base-Base interactions energy: -49.765 where: short stacking energy: -47.292 Base-Backbone interact. energy: -1.779 local terms energy: -99.408578 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -1.341 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -135.429555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.429555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.429555 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.437 local terms energy: -81.412077 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: 3.332 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -133.221844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.221844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.221844 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -46.414 Base-Backbone interact. energy: -0.690 local terms energy: -79.867348 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -2.882 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -444.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243363 (E_RNA) where: Base-Base interactions energy: -290.066 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.642 local terms energy: -153.535043 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -34.505 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -343.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.681132 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.476 local terms energy: -138.845633 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -31.752 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -386.370120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.370120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.370120 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.101 local terms energy: -152.457023 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.012 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -336.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.695145 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -101.119 Base-Backbone interact. energy: 0.221 local terms energy: -139.407059 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -29.563 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -316.508371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.508371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.508371 (E_RNA) where: Base-Base interactions energy: -195.162 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.291 local terms energy: -121.055257 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -30.261 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -283.113138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.113138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.113138 (E_RNA) where: Base-Base interactions energy: -174.692 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.139 local terms energy: -108.282387 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -20.704 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -257.734220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.734220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734220 (E_RNA) where: Base-Base interactions energy: -143.061 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.260 local terms energy: -114.412740 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -16.934 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: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -160.466885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.466885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.466885 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.183 local terms energy: -97.463376 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -1.846 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -140.666907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.666907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.666907 (E_RNA) where: Base-Base interactions energy: -48.638 where: short stacking energy: -45.000 Base-Backbone interact. energy: -0.550 local terms energy: -91.479059 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -1.734 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -154.723346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.723346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.723346 (E_RNA) where: Base-Base interactions energy: -67.611 where: short stacking energy: -59.932 Base-Backbone interact. energy: -0.378 local terms energy: -86.734815 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -13.502 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -438.821807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.821807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.821807 (E_RNA) where: Base-Base interactions energy: -277.043 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.616 local terms energy: -161.162690 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -36.001 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: 153 Temperature: 0.950000 Total energy: -371.110045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.110045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.110045 (E_RNA) where: Base-Base interactions energy: -241.060 where: short stacking energy: -144.051 Base-Backbone interact. energy: 0.920 local terms energy: -130.970035 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -37.517 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -336.652103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.652103 (E_RNA) where: Base-Base interactions energy: -210.644 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.448 local terms energy: -125.560343 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -26.960 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -330.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.310828 (E_RNA) where: Base-Base interactions energy: -204.362 where: short stacking energy: -108.843 Base-Backbone interact. energy: 0.760 local terms energy: -126.709171 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -26.007 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -313.922648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.922648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.922648 (E_RNA) where: Base-Base interactions energy: -177.937 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.330 local terms energy: -135.655806 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -28.333 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: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -260.848164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.848164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.848164 (E_RNA) where: Base-Base interactions energy: -160.798 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.375 local terms energy: -99.675258 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -17.719 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -268.442281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.442281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.442281 (E_RNA) where: Base-Base interactions energy: -142.512 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.427 local terms energy: -125.503649 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -19.381 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -146.031000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.031000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.031000 (E_RNA) where: Base-Base interactions energy: -56.821 where: short stacking energy: -51.171 Base-Backbone interact. energy: -0.128 local terms energy: -89.082490 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: 0.510 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: 153 Temperature: 1.300000 Total energy: -153.585836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.585836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.585836 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -52.350 Base-Backbone interact. energy: -1.244 local terms energy: -94.516520 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -1.148 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -140.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.934976 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -37.387 Base-Backbone interact. energy: 0.680 local terms energy: -93.079444 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -0.674 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -420.864608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.864608 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.992 local terms energy: -149.594680 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -38.870 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: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -385.102892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.102892 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.021 local terms energy: -141.179427 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.621 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -338.007009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.007009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.007009 (E_RNA) where: Base-Base interactions energy: -197.004 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.967 local terms energy: -140.035411 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -25.509 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -319.128195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.128195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.128195 (E_RNA) where: Base-Base interactions energy: -187.916 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.684 local terms energy: -130.527903 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -19.718 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -328.733137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.733137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.733137 (E_RNA) where: Base-Base interactions energy: -190.744 where: short stacking energy: -110.504 Base-Backbone interact. energy: 0.127 local terms energy: -138.115926 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -28.441 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -278.076497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.076497 (E_RNA) where: Base-Base interactions energy: -155.498 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.056 local terms energy: -122.523365 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.369 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -285.775295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.775295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.775295 (E_RNA) where: Base-Base interactions energy: -170.818 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.746 local terms energy: -114.210805 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -25.200 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -164.450421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.450421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.450421 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -69.430 Base-Backbone interact. energy: 0.713 local terms energy: -95.733186 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -7.441 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -144.338883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.338883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.338883 (E_RNA) where: Base-Base interactions energy: -55.650 where: short stacking energy: -33.279 Base-Backbone interact. energy: -0.502 local terms energy: -88.187303 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: 1.677 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -163.055248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.055248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.055248 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -51.191 Base-Backbone interact. energy: -2.156 local terms energy: -91.137769 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 1.508 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -417.714313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.714313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.714313 (E_RNA) where: Base-Base interactions energy: -258.460 where: short stacking energy: -118.298 Base-Backbone interact. energy: -1.452 local terms energy: -157.801789 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -37.739 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -367.258773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258773 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -124.130 Base-Backbone interact. energy: -0.787 local terms energy: -148.847418 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -36.156 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: 155 Temperature: 1.000000 Total energy: -352.827629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827629 (E_RNA) where: Base-Base interactions energy: -223.047 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.729 local terms energy: -129.051707 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -29.612 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: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -325.687556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.687556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.687556 (E_RNA) where: Base-Base interactions energy: -185.193 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.111 local terms energy: -140.383650 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -30.543 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -317.256657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.256657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.256657 (E_RNA) where: Base-Base interactions energy: -184.139 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.649 local terms energy: -132.469187 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -26.528 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -295.052521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.052521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.052521 (E_RNA) where: Base-Base interactions energy: -181.491 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.662 local terms energy: -112.899511 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -27.837 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: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -247.533554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.533554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.533554 (E_RNA) where: Base-Base interactions energy: -147.910 where: short stacking energy: -89.682 Base-Backbone interact. energy: 0.717 local terms energy: -100.340269 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -13.801 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -159.938781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.938781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.938781 (E_RNA) where: Base-Base interactions energy: -71.664 where: short stacking energy: -54.195 Base-Backbone interact. energy: -1.423 local terms energy: -86.851421 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -2.501 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -138.790179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.790179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.790179 (E_RNA) where: Base-Base interactions energy: -46.299 where: short stacking energy: -45.629 Base-Backbone interact. energy: -0.269 local terms energy: -92.222916 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -20.190 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -131.515073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.515073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.515073 (E_RNA) where: Base-Base interactions energy: -57.153 where: short stacking energy: -47.596 Base-Backbone interact. energy: -0.478 local terms energy: -73.884309 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -2.098 tors. eta vs tors. theta energy: -3.353 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -408.286754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.286754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.286754 (E_RNA) where: Base-Base interactions energy: -273.401 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.709 local terms energy: -134.176649 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -27.848 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: 156 Temperature: 0.950000 Total energy: -377.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.023484 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.401 local terms energy: -143.569337 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.789 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: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -338.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.289966 (E_RNA) where: Base-Base interactions energy: -201.028 where: short stacking energy: -106.086 Base-Backbone interact. energy: -1.392 local terms energy: -135.870368 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -29.591 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -314.672861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.672861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.672861 (E_RNA) where: Base-Base interactions energy: -183.455 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.961 local terms energy: -130.257180 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -23.910 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -325.476229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476229 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.279 local terms energy: -129.791087 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.824 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -308.130507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130507 (E_RNA) where: Base-Base interactions energy: -174.825 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.631 local terms energy: -132.675124 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -22.892 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -260.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.774913 (E_RNA) where: Base-Base interactions energy: -144.914 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.246 local terms energy: -115.615121 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -17.105 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -144.101547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.101547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.101547 (E_RNA) where: Base-Base interactions energy: -47.252 where: short stacking energy: -41.807 Base-Backbone interact. energy: 0.350 local terms energy: -97.199668 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -5.480 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: 156 Temperature: 1.300000 Total energy: -153.709304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.709304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.709304 (E_RNA) where: Base-Base interactions energy: -59.169 where: short stacking energy: -50.205 Base-Backbone interact. energy: -1.120 local terms energy: -93.420167 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -2.242 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: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -130.225867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.225867 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -42.073 Base-Backbone interact. energy: -0.308 local terms energy: -86.631463 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 7.505 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -420.896469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.896469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.896469 (E_RNA) where: Base-Base interactions energy: -279.412 where: short stacking energy: -124.545 Base-Backbone interact. energy: -1.491 local terms energy: -139.992965 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -31.924 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -381.940449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.940449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940449 (E_RNA) where: Base-Base interactions energy: -246.941 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.082 local terms energy: -134.917290 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.805 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: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -352.408970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.408970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.408970 (E_RNA) where: Base-Base interactions energy: -213.571 where: short stacking energy: -130.139 Base-Backbone interact. energy: -0.584 local terms energy: -138.253200 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -33.252 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -340.346747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.346747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.346747 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.566 local terms energy: -138.587826 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -26.733 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -313.199476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.199476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.199476 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -109.512 Base-Backbone interact. energy: 0.040 local terms energy: -121.176051 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -27.457 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -258.893308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.893308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.893308 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.410 local terms energy: -109.956875 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -9.240 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -265.259929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.259929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.259929 (E_RNA) where: Base-Base interactions energy: -176.805 where: short stacking energy: -91.536 Base-Backbone interact. energy: 2.238 local terms energy: -90.693633 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -16.673 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: 157 Temperature: 1.250000 Total energy: -169.678625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.678625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.678625 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.451 local terms energy: -97.496834 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -15.394 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: 157 Temperature: 1.300000 Total energy: -143.312465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.312465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.312465 (E_RNA) where: Base-Base interactions energy: -63.200 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.750 local terms energy: -79.362891 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -139.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.850122 (E_RNA) where: Base-Base interactions energy: -57.075 where: short stacking energy: -49.632 Base-Backbone interact. energy: -0.296 local terms energy: -82.478808 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 4.518 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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -422.705563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.705563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.705563 (E_RNA) where: Base-Base interactions energy: -270.610 where: short stacking energy: -130.166 Base-Backbone interact. energy: -3.197 local terms energy: -148.899090 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -34.403 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -385.278235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.278235 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -121.335 Base-Backbone interact. energy: -1.614 local terms energy: -147.016630 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -36.567 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: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -351.791877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.791877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.791877 (E_RNA) where: Base-Base interactions energy: -216.073 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.644 local terms energy: -135.074911 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -31.164 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -335.754748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.754748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.754748 (E_RNA) where: Base-Base interactions energy: -209.550 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.294 local terms energy: -125.911122 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -24.888 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -306.944510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.944510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.944510 (E_RNA) where: Base-Base interactions energy: -192.236 where: short stacking energy: -95.457 Base-Backbone interact. energy: 0.503 local terms energy: -115.210903 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -25.678 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -250.407564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.407564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.407564 (E_RNA) where: Base-Base interactions energy: -139.736 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.673 local terms energy: -109.998609 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -23.056 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -258.380929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.380929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.380929 (E_RNA) where: Base-Base interactions energy: -151.315 where: short stacking energy: -61.223 Base-Backbone interact. energy: -0.932 local terms energy: -106.133571 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -11.455 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -167.383746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.383746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.383746 (E_RNA) where: Base-Base interactions energy: -64.040 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.481 local terms energy: -102.862352 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -13.162 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -141.392212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.392212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.392212 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -35.521 Base-Backbone interact. energy: 0.161 local terms energy: -98.652849 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -16.694 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -135.336828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.336828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.336828 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -51.899 Base-Backbone interact. energy: 0.167 local terms energy: -81.115905 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: 2.787 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -426.556407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.556407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.556407 (E_RNA) where: Base-Base interactions energy: -273.144 where: short stacking energy: -120.242 Base-Backbone interact. energy: -2.866 local terms energy: -150.546440 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -33.825 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: 159 Temperature: 0.950000 Total energy: -398.343000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.343000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.343000 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.148 local terms energy: -141.888079 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -37.399 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -356.601153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.601153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601153 (E_RNA) where: Base-Base interactions energy: -218.186 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.093 local terms energy: -138.321552 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -28.353 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -346.558510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.558510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.558510 (E_RNA) where: Base-Base interactions energy: -204.417 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.847 local terms energy: -141.294660 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -32.368 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -298.448318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.448318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.448318 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.109 local terms energy: -113.614744 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -25.367 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -265.000844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.000844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.000844 (E_RNA) where: Base-Base interactions energy: -145.749 where: short stacking energy: -84.078 Base-Backbone interact. energy: -0.132 local terms energy: -119.119611 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -21.711 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -254.504455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.504455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.504455 (E_RNA) where: Base-Base interactions energy: -157.829 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.877 local terms energy: -95.798290 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -14.955 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -145.476124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.476124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.476124 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -57.730 Base-Backbone interact. energy: -0.217 local terms energy: -76.587071 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -0.038 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -143.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.550574 (E_RNA) where: Base-Base interactions energy: -58.448 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.526 local terms energy: -84.576769 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: 0.991 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -140.523282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.523282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.523282 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -47.878 Base-Backbone interact. energy: -0.761 local terms energy: -92.169052 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -10.492 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -422.657708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.657708 (E_RNA) where: Base-Base interactions energy: -264.487 where: short stacking energy: -129.483 Base-Backbone interact. energy: -1.249 local terms energy: -156.922624 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -37.894 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -377.413620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.413620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.413620 (E_RNA) where: Base-Base interactions energy: -233.088 where: short stacking energy: -132.770 Base-Backbone interact. energy: -0.337 local terms energy: -143.988569 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -39.568 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -341.335253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.335253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.335253 (E_RNA) where: Base-Base interactions energy: -205.185 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.933 local terms energy: -135.216823 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -28.116 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -343.177220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.177220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.177220 (E_RNA) where: Base-Base interactions energy: -203.318 where: short stacking energy: -116.588 Base-Backbone interact. energy: -0.602 local terms energy: -139.257232 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -32.133 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -323.149400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.149400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.149400 (E_RNA) where: Base-Base interactions energy: -187.628 where: short stacking energy: -112.782 Base-Backbone interact. energy: 1.013 local terms energy: -136.534361 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -27.909 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -288.921663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.921663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.921663 (E_RNA) where: Base-Base interactions energy: -176.286 where: short stacking energy: -100.957 Base-Backbone interact. energy: 0.298 local terms energy: -112.933448 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -26.062 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -261.705313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.705313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.705313 (E_RNA) where: Base-Base interactions energy: -147.577 where: short stacking energy: -79.299 Base-Backbone interact. energy: 0.604 local terms energy: -114.731913 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -23.015 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: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -158.476042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.476042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.476042 (E_RNA) where: Base-Base interactions energy: -58.530 where: short stacking energy: -61.051 Base-Backbone interact. energy: -0.025 local terms energy: -99.920910 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.503 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -144.012919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.012919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.012919 (E_RNA) where: Base-Base interactions energy: -50.830 where: short stacking energy: -48.902 Base-Backbone interact. energy: -0.884 local terms energy: -92.298455 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -3.237 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -142.350389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.350389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.350389 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.439 local terms energy: -86.819685 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: 1.732 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -402.879501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.879501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.879501 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -124.335 Base-Backbone interact. energy: -1.071 local terms energy: -140.738518 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -31.887 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: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -368.017731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.017731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.017731 (E_RNA) where: Base-Base interactions energy: -223.141 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.748 local terms energy: -144.129284 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -37.866 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -356.267485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.267485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.267485 (E_RNA) where: Base-Base interactions energy: -225.304 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.771 local terms energy: -130.191979 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -30.579 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -336.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567648 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.187 local terms energy: -118.714767 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -29.392 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -318.520599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.520599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520599 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.516 local terms energy: -132.569707 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -30.345 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -296.380393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.380393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.380393 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.187 local terms energy: -116.206956 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -21.318 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -261.384664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.384664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.384664 (E_RNA) where: Base-Base interactions energy: -153.542 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.350 local terms energy: -107.492988 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -17.389 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: 161 Temperature: 1.250000 Total energy: -163.539871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.539871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.539871 (E_RNA) where: Base-Base interactions energy: -59.745 where: short stacking energy: -31.370 Base-Backbone interact. energy: -2.791 local terms energy: -101.004161 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -3.436 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: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -168.162237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.162237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.162237 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -44.510 Base-Backbone interact. energy: -0.218 local terms energy: -95.956072 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.730 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: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -133.077217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.077217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.077217 (E_RNA) where: Base-Base interactions energy: -57.344 where: short stacking energy: -47.089 Base-Backbone interact. energy: -0.437 local terms energy: -75.296007 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -1.333 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -390.967550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967550 (E_RNA) where: Base-Base interactions energy: -237.256 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.704 local terms energy: -153.007497 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -38.442 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -404.119322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.119322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.119322 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -122.245 Base-Backbone interact. energy: -1.110 local terms energy: -137.277983 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -32.270 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -344.094955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.094955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.094955 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.413 local terms energy: -132.335729 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -33.670 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -339.769996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769996 (E_RNA) where: Base-Base interactions energy: -217.407 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.058 local terms energy: -122.305554 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -32.483 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -301.662559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.662559 (E_RNA) where: Base-Base interactions energy: -185.966 where: short stacking energy: -86.208 Base-Backbone interact. energy: 0.805 local terms energy: -116.502092 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -23.480 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -324.496313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.496313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.496313 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -92.933 Base-Backbone interact. energy: 0.866 local terms energy: -123.763734 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -28.040 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -257.400664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.400664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.400664 (E_RNA) where: Base-Base interactions energy: -148.704 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.693 local terms energy: -108.004302 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -16.483 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -227.235530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.235530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.235530 (E_RNA) where: Base-Base interactions energy: -129.605 where: short stacking energy: -83.319 Base-Backbone interact. energy: 1.037 local terms energy: -98.667366 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -18.373 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -143.516381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.516381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.516381 (E_RNA) where: Base-Base interactions energy: -58.654 where: short stacking energy: -54.871 Base-Backbone interact. energy: 0.199 local terms energy: -85.061338 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -131.840677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.840677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.840677 (E_RNA) where: Base-Base interactions energy: -48.092 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.702 local terms energy: -83.046264 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: 0.098 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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -391.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.876144 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -136.084 Base-Backbone interact. energy: 0.107 local terms energy: -152.677309 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -40.083 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -379.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.776036 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -128.445 Base-Backbone interact. energy: -1.004 local terms energy: -146.485295 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.390 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -336.678429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.678429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.678429 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.184 local terms energy: -127.594403 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.197 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -340.705280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.705280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.705280 (E_RNA) where: Base-Base interactions energy: -214.253 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.203 local terms energy: -126.249314 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -25.930 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -326.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.110771 (E_RNA) where: Base-Base interactions energy: -191.705 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.762 local terms energy: -133.643561 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -29.210 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -326.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.614855 (E_RNA) where: Base-Base interactions energy: -202.690 where: short stacking energy: -97.541 Base-Backbone interact. energy: 0.413 local terms energy: -124.337527 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -26.713 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -301.493054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.493054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.493054 (E_RNA) where: Base-Base interactions energy: -175.669 where: short stacking energy: -95.602 Base-Backbone interact. energy: -0.029 local terms energy: -125.794672 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -29.845 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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -154.141383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.141383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.141383 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -43.276 Base-Backbone interact. energy: -0.350 local terms energy: -100.892129 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: 0.141 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -198.459767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.459767 (E_RNA) where: Base-Base interactions energy: -99.683 where: short stacking energy: -65.975 Base-Backbone interact. energy: -0.252 local terms energy: -98.525055 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -9.057 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -139.597163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.597163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597163 (E_RNA) where: Base-Base interactions energy: -51.959 where: short stacking energy: -38.484 Base-Backbone interact. energy: 0.149 local terms energy: -87.786711 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -1.229 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -407.483423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.483423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483423 (E_RNA) where: Base-Base interactions energy: -266.414 where: short stacking energy: -129.164 Base-Backbone interact. energy: 1.282 local terms energy: -142.351508 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -32.820 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -365.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.445726 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.861 local terms energy: -139.039732 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -30.427 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: 164 Temperature: 1.000000 Total energy: -336.844688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.844688 (E_RNA) where: Base-Base interactions energy: -216.714 where: short stacking energy: -115.805 Base-Backbone interact. energy: 0.256 local terms energy: -120.385752 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -32.727 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -376.553275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.553275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.553275 (E_RNA) where: Base-Base interactions energy: -230.787 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.491 local terms energy: -145.275185 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -32.893 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -354.470176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.470176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.470176 (E_RNA) where: Base-Base interactions energy: -206.639 where: short stacking energy: -108.154 Base-Backbone interact. energy: 1.070 local terms energy: -148.901476 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -30.905 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -296.617451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.617451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.617451 (E_RNA) where: Base-Base interactions energy: -171.755 where: short stacking energy: -81.037 Base-Backbone interact. energy: -2.463 local terms energy: -122.398938 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -16.704 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -270.429102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.429102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.429102 (E_RNA) where: Base-Base interactions energy: -143.086 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.672 local terms energy: -126.671720 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -26.541 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -143.108009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.108009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.108009 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -40.304 Base-Backbone interact. energy: -0.419 local terms energy: -89.075831 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: 8.551 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -146.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.040228 (E_RNA) where: Base-Base interactions energy: -48.301 where: short stacking energy: -35.414 Base-Backbone interact. energy: 0.459 local terms energy: -98.197776 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -21.326 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -144.928475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.928475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.928475 (E_RNA) where: Base-Base interactions energy: -49.506 where: short stacking energy: -44.891 Base-Backbone interact. energy: -0.679 local terms energy: -94.743810 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -3.990 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -413.351643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.351643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.351643 (E_RNA) where: Base-Base interactions energy: -262.462 where: short stacking energy: -122.920 Base-Backbone interact. energy: 0.004 local terms energy: -150.893237 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -32.804 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: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -373.436983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.436983 (E_RNA) where: Base-Base interactions energy: -229.973 where: short stacking energy: -114.088 Base-Backbone interact. energy: -1.012 local terms energy: -142.452315 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -31.629 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -335.796305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.796305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.796305 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.204 local terms energy: -133.133759 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.035 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -328.195598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.195598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195598 (E_RNA) where: Base-Base interactions energy: -197.010 where: short stacking energy: -93.492 Base-Backbone interact. energy: -1.275 local terms energy: -129.910334 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -20.730 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -317.611251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.611251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.611251 (E_RNA) where: Base-Base interactions energy: -188.159 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.643 local terms energy: -128.808468 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -32.697 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -264.404790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.404790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.404790 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -71.329 Base-Backbone interact. energy: -0.715 local terms energy: -113.578351 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -13.422 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: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -286.049161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.049161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.049161 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -86.979 Base-Backbone interact. energy: -1.011 local terms energy: -108.686422 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -25.729 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -177.476444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.476444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.476444 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.180 local terms energy: -106.582661 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -7.686 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -155.538566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.538566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.538566 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -43.364 Base-Backbone interact. energy: -0.416 local terms energy: -97.963233 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -1.239 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -134.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.016966 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.162 local terms energy: -88.874123 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: 1.911 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -385.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.333039 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -140.291 Base-Backbone interact. energy: -0.209 local terms energy: -146.357698 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -41.514 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -410.744127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.744127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.744127 (E_RNA) where: Base-Base interactions energy: -270.019 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.211 local terms energy: -140.514097 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.748 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -353.382540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.382540 (E_RNA) where: Base-Base interactions energy: -215.806 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.717 local terms energy: -136.859640 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -28.962 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: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -308.909613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.909613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.909613 (E_RNA) where: Base-Base interactions energy: -183.824 where: short stacking energy: -91.496 Base-Backbone interact. energy: -1.404 local terms energy: -123.681352 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -25.995 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -313.884014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.884014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.884014 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.873 local terms energy: -125.178879 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -26.398 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -264.785215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.785215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.785215 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -85.400 Base-Backbone interact. energy: -2.257 local terms energy: -105.686821 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -8.691 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -277.432692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.432692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.432692 (E_RNA) where: Base-Base interactions energy: -172.195 where: short stacking energy: -82.267 Base-Backbone interact. energy: 0.167 local terms energy: -105.404406 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -18.309 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -163.800903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.800903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.800903 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.412 local terms energy: -100.045317 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -15.577 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -137.768477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.768477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.768477 (E_RNA) where: Base-Base interactions energy: -49.040 where: short stacking energy: -46.358 Base-Backbone interact. energy: -0.238 local terms energy: -88.490433 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.931 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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -148.796721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.796721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.796721 (E_RNA) where: Base-Base interactions energy: -54.232 where: short stacking energy: -42.405 Base-Backbone interact. energy: 1.827 local terms energy: -96.392517 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -0.870 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -397.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.953527 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -142.125 Base-Backbone interact. energy: -2.664 local terms energy: -145.052837 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -43.234 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -416.940949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.940949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.940949 (E_RNA) where: Base-Base interactions energy: -274.182 where: short stacking energy: -122.675 Base-Backbone interact. energy: -0.554 local terms energy: -142.204788 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -35.145 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -339.627436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.627436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627436 (E_RNA) where: Base-Base interactions energy: -210.917 where: short stacking energy: -102.051 Base-Backbone interact. energy: -0.177 local terms energy: -128.533069 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -26.009 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -318.554252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.554252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.554252 (E_RNA) where: Base-Base interactions energy: -189.715 where: short stacking energy: -105.125 Base-Backbone interact. energy: 6.592 local terms energy: -135.431202 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -23.460 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: 167 Temperature: 1.100000 Total energy: -323.597545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597545 (E_RNA) where: Base-Base interactions energy: -197.604 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.449 local terms energy: -125.545300 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.536 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -300.716861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.716861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.716861 (E_RNA) where: Base-Base interactions energy: -173.034 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.340 local terms energy: -127.342295 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -25.473 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -263.978126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.978126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.978126 (E_RNA) where: Base-Base interactions energy: -147.972 where: short stacking energy: -86.721 Base-Backbone interact. energy: -0.239 local terms energy: -115.766798 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -21.427 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -141.184529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.184529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.184529 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -46.506 Base-Backbone interact. energy: 0.673 local terms energy: -88.529195 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: 0.457 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -144.340712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.340712 (E_RNA) where: Base-Base interactions energy: -64.122 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.613 local terms energy: -79.606097 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -3.870 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -137.828710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.828710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.828710 (E_RNA) where: Base-Base interactions energy: -48.108 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.143 local terms energy: -89.577704 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: 1.276 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: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -397.103383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.103383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.103383 (E_RNA) where: Base-Base interactions energy: -245.443 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.298 local terms energy: -151.361647 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -38.471 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -397.255005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.255005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.255005 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.672 local terms energy: -141.568899 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -34.103 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -333.593908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.593908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.593908 (E_RNA) where: Base-Base interactions energy: -192.832 where: short stacking energy: -108.872 Base-Backbone interact. energy: -2.475 local terms energy: -138.286448 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -31.809 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -339.488986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.488986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.488986 (E_RNA) where: Base-Base interactions energy: -203.688 where: short stacking energy: -106.499 Base-Backbone interact. energy: 1.192 local terms energy: -136.992734 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -21.569 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -320.203956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.203956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.203956 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.564 local terms energy: -109.803372 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -17.607 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -288.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.438573 (E_RNA) where: Base-Base interactions energy: -168.081 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.680 local terms energy: -119.677483 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -20.777 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -263.801492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.801492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.801492 (E_RNA) where: Base-Base interactions energy: -142.115 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.258 local terms energy: -121.427917 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -16.402 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -162.733431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.733431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.733431 (E_RNA) where: Base-Base interactions energy: -77.796 where: short stacking energy: -64.162 Base-Backbone interact. energy: 0.697 local terms energy: -85.634482 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -16.533 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -145.486423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.486423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.486423 (E_RNA) where: Base-Base interactions energy: -59.449 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.145 local terms energy: -85.891958 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -7.769 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -135.041389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041389 (E_RNA) where: Base-Base interactions energy: -45.618 where: short stacking energy: -36.415 Base-Backbone interact. energy: -0.886 local terms energy: -88.536533 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 8.132 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -394.629797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629797 (E_RNA) where: Base-Base interactions energy: -235.372 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.324 local terms energy: -158.933363 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -38.978 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -391.591351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591351 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.286 local terms energy: -130.576791 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -28.892 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -339.505122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.505122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.505122 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.521 local terms energy: -144.276652 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.325 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -343.892982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.892982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.892982 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.346 local terms energy: -127.588702 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -29.925 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -318.830060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.830060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.830060 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -86.139 Base-Backbone interact. energy: -1.914 local terms energy: -129.882727 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -19.397 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -261.630762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.630762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.630762 (E_RNA) where: Base-Base interactions energy: -149.931 where: short stacking energy: -74.849 Base-Backbone interact. energy: -0.428 local terms energy: -111.272084 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -17.842 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -286.198708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.198708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.198708 (E_RNA) where: Base-Base interactions energy: -173.818 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.369 local terms energy: -112.011620 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -20.282 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -158.904564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.904564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.904564 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -52.198 Base-Backbone interact. energy: 0.116 local terms energy: -91.773399 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -11.502 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -154.502599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.502599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.502599 (E_RNA) where: Base-Base interactions energy: -58.246 where: short stacking energy: -37.979 Base-Backbone interact. energy: -0.547 local terms energy: -95.709734 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: 0.945 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: -137.783101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.783101 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -39.315 Base-Backbone interact. energy: 0.717 local terms energy: -93.546433 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -3.006 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -426.440905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.440905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.440905 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -140.666 Base-Backbone interact. energy: -1.057 local terms energy: -160.889962 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -40.601 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -374.007385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.007385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.007385 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -138.633 Base-Backbone interact. energy: -1.208 local terms energy: -134.299449 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.671 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -355.305159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305159 (E_RNA) where: Base-Base interactions energy: -223.554 where: short stacking energy: -99.841 Base-Backbone interact. energy: -3.403 local terms energy: -128.347429 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -28.048 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -308.060300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.060300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.060300 (E_RNA) where: Base-Base interactions energy: -180.454 where: short stacking energy: -103.719 Base-Backbone interact. energy: -1.094 local terms energy: -126.512875 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -27.268 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -327.811484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.811484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811484 (E_RNA) where: Base-Base interactions energy: -205.192 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.404 local terms energy: -122.215792 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -24.439 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -283.176782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.176782 (E_RNA) where: Base-Base interactions energy: -156.545 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.412 local terms energy: -126.219749 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -20.728 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -284.986217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.986217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986217 (E_RNA) where: Base-Base interactions energy: -164.431 where: short stacking energy: -82.193 Base-Backbone interact. energy: -1.220 local terms energy: -119.335123 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -15.804 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -187.380917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.380917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.380917 (E_RNA) where: Base-Base interactions energy: -80.136 where: short stacking energy: -53.868 Base-Backbone interact. energy: -1.223 local terms energy: -106.022429 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -10.450 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -140.613343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613343 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.437 local terms energy: -92.509444 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -3.795 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -132.841559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.841559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.841559 (E_RNA) where: Base-Base interactions energy: -46.012 where: short stacking energy: -37.537 Base-Backbone interact. energy: -0.285 local terms energy: -86.544372 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: 3.250 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -426.070635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.070635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.070635 (E_RNA) where: Base-Base interactions energy: -284.213 where: short stacking energy: -138.682 Base-Backbone interact. energy: -0.776 local terms energy: -141.081166 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -38.177 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -353.880838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.880838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.880838 (E_RNA) where: Base-Base interactions energy: -221.251 where: short stacking energy: -119.357 Base-Backbone interact. energy: -0.876 local terms energy: -131.753147 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -24.009 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -380.655032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655032 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.212 local terms energy: -140.033591 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -33.590 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -324.267985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.267985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267985 (E_RNA) where: Base-Base interactions energy: -194.409 where: short stacking energy: -97.160 Base-Backbone interact. energy: -1.755 local terms energy: -128.103705 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -23.885 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -319.733097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.733097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.733097 (E_RNA) where: Base-Base interactions energy: -191.869 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.915 local terms energy: -126.949295 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -33.175 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -299.267109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.267109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.267109 (E_RNA) where: Base-Base interactions energy: -176.807 where: short stacking energy: -99.208 Base-Backbone interact. energy: -1.488 local terms energy: -120.972793 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -17.079 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -228.201272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.201272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.201272 (E_RNA) where: Base-Base interactions energy: -113.718 where: short stacking energy: -71.658 Base-Backbone interact. energy: -1.066 local terms energy: -113.417031 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -14.656 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -203.633208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.633208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.633208 (E_RNA) where: Base-Base interactions energy: -101.152 where: short stacking energy: -54.498 Base-Backbone interact. energy: -0.174 local terms energy: -102.307557 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.372 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -150.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.563069 (E_RNA) where: Base-Base interactions energy: -42.346 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.304 local terms energy: -107.912747 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -8.735 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -144.544713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.544713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.544713 (E_RNA) where: Base-Base interactions energy: -65.370 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.378 local terms energy: -78.796374 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -0.589 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -416.845022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.845022 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -130.611 Base-Backbone interact. energy: 0.106 local terms energy: -147.786024 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -35.743 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -346.247939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.247939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.247939 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.025 local terms energy: -137.833189 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.022 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -395.953144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.953144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.953144 (E_RNA) where: Base-Base interactions energy: -249.503 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.309 local terms energy: -146.141276 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -40.528 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -323.673494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.673494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.673494 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.974 local terms energy: -133.528412 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -24.957 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -292.640719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.640719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.640719 (E_RNA) where: Base-Base interactions energy: -164.361 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.359 local terms energy: -127.920927 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -17.307 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -285.528780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.528780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.528780 (E_RNA) where: Base-Base interactions energy: -169.919 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.244 local terms energy: -115.365461 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -17.003 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -285.118442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.118442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.118442 (E_RNA) where: Base-Base interactions energy: -167.744 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.257 local terms energy: -117.117377 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -25.015 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -154.112566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.112566 (E_RNA) where: Base-Base interactions energy: -56.247 where: short stacking energy: -41.038 Base-Backbone interact. energy: -0.202 local terms energy: -97.663771 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: 0.934 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -167.268068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.268068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.268068 (E_RNA) where: Base-Base interactions energy: -72.433 where: short stacking energy: -53.632 Base-Backbone interact. energy: -0.637 local terms energy: -94.197997 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -5.512 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -135.515453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.515453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.515453 (E_RNA) where: Base-Base interactions energy: -63.101 where: short stacking energy: -44.631 Base-Backbone interact. energy: -0.808 local terms energy: -71.605979 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: 1.078 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -430.906078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.906078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.906078 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -136.331 Base-Backbone interact. energy: -1.256 local terms energy: -162.006028 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.236 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -409.519883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.519883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.519883 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.496 local terms energy: -149.007137 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -34.576 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: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -341.884916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884916 (E_RNA) where: Base-Base interactions energy: -205.617 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.913 local terms energy: -135.354652 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -34.852 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -329.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.982398 (E_RNA) where: Base-Base interactions energy: -194.620 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.512 local terms energy: -134.851150 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -21.028 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: 173 Temperature: 1.100000 Total energy: -286.717044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.717044 (E_RNA) where: Base-Base interactions energy: -162.508 where: short stacking energy: -87.985 Base-Backbone interact. energy: -1.683 local terms energy: -122.526708 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -25.504 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -299.683421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.683421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.683421 (E_RNA) where: Base-Base interactions energy: -179.303 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.250 local terms energy: -120.129634 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -25.728 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: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -273.664772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.664772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.664772 (E_RNA) where: Base-Base interactions energy: -163.122 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.312 local terms energy: -110.230578 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -17.520 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -236.302308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.302308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.302308 (E_RNA) where: Base-Base interactions energy: -127.576 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.571 local terms energy: -108.155434 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -17.361 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -153.315081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.315081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.315081 (E_RNA) where: Base-Base interactions energy: -52.693 where: short stacking energy: -52.693 Base-Backbone interact. energy: 3.331 local terms energy: -103.953524 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -6.384 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -136.673200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.673200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.673200 (E_RNA) where: Base-Base interactions energy: -46.102 where: short stacking energy: -33.816 Base-Backbone interact. energy: -1.152 local terms energy: -89.419048 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -2.885 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -421.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.072922 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -133.949 Base-Backbone interact. energy: -1.621 local terms energy: -143.683439 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -37.242 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -394.355999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355999 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -134.527 Base-Backbone interact. energy: 0.183 local terms energy: -146.660694 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -37.627 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -359.376135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.376135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.376135 (E_RNA) where: Base-Base interactions energy: -217.040 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.488 local terms energy: -141.847986 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -37.361 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -341.395474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.395474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.395474 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.388 local terms energy: -128.112289 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -30.781 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -312.268633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.268633 (E_RNA) where: Base-Base interactions energy: -188.022 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.705 local terms energy: -123.540769 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -19.748 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -294.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.565139 (E_RNA) where: Base-Base interactions energy: -177.226 where: short stacking energy: -91.221 Base-Backbone interact. energy: -1.254 local terms energy: -116.084961 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -19.853 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -255.002165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.002165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.002165 (E_RNA) where: Base-Base interactions energy: -141.074 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.405 local terms energy: -113.523403 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -17.629 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -220.032653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.032653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.032653 (E_RNA) where: Base-Base interactions energy: -111.627 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.931 local terms energy: -107.474640 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -11.375 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -146.459539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.459539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.459539 (E_RNA) where: Base-Base interactions energy: -65.293 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.351 local terms energy: -80.815263 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 4.325 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -137.695006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.695006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.695006 (E_RNA) where: Base-Base interactions energy: -37.828 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.080 local terms energy: -99.787007 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: 3.710 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -417.800522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.800522 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -136.580 Base-Backbone interact. energy: -1.785 local terms energy: -153.741020 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -39.187 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: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -395.790989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.790989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.790989 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -105.776 Base-Backbone interact. energy: -1.092 local terms energy: -138.200232 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -34.878 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -365.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817449 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.621 local terms energy: -137.758184 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -40.454 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -325.614730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.614730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.614730 (E_RNA) where: Base-Base interactions energy: -201.809 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.116 local terms energy: -123.689836 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -24.385 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -338.784147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.784147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.784147 (E_RNA) where: Base-Base interactions energy: -209.103 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.259 local terms energy: -129.422258 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -31.203 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -276.891762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.891762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891762 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -88.092 Base-Backbone interact. energy: 0.430 local terms energy: -113.555596 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -13.168 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -299.507949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507949 (E_RNA) where: Base-Base interactions energy: -173.661 where: short stacking energy: -94.559 Base-Backbone interact. energy: -0.105 local terms energy: -125.742155 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -26.273 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -251.260145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.260145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.260145 (E_RNA) where: Base-Base interactions energy: -142.913 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.807 local terms energy: -107.540431 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -7.631 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -149.998682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.998682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.998682 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.402 local terms energy: -104.054329 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -7.013 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -130.431462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.431462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.431462 (E_RNA) where: Base-Base interactions energy: -45.684 where: short stacking energy: -32.706 Base-Backbone interact. energy: -0.678 local terms energy: -84.070365 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: 1.649 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -409.982356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.982356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.982356 (E_RNA) where: Base-Base interactions energy: -269.752 where: short stacking energy: -125.078 Base-Backbone interact. energy: -1.823 local terms energy: -138.407362 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -37.959 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -404.365177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.365177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.365177 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.008 local terms energy: -151.678868 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -41.508 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -376.183292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.183292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.183292 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -130.857 Base-Backbone interact. energy: -0.350 local terms energy: -144.877331 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -38.308 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: 176 Temperature: 1.050000 Total energy: -331.319426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319426 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.915 local terms energy: -137.867427 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -33.833 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -322.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.384655 (E_RNA) where: Base-Base interactions energy: -200.247 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.283 local terms energy: -121.854979 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -27.006 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -280.322414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.322414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.322414 (E_RNA) where: Base-Base interactions energy: -151.883 where: short stacking energy: -93.372 Base-Backbone interact. energy: 0.586 local terms energy: -129.024885 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -29.225 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -256.198327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.198327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.198327 (E_RNA) where: Base-Base interactions energy: -153.394 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.770 local terms energy: -102.034663 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -15.084 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -240.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.137435 (E_RNA) where: Base-Base interactions energy: -124.364 where: short stacking energy: -68.827 Base-Backbone interact. energy: 0.263 local terms energy: -116.036085 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -13.768 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -137.643924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.643924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.643924 (E_RNA) where: Base-Base interactions energy: -44.707 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.821 local terms energy: -92.116691 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -1.785 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -126.041527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.041527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.041527 (E_RNA) where: Base-Base interactions energy: -47.548 where: short stacking energy: -46.828 Base-Backbone interact. energy: 1.108 local terms energy: -79.600740 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: 0.807 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -409.321369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.321369 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.494 local terms energy: -156.963436 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -37.879 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: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -381.557024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.557024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.557024 (E_RNA) where: Base-Base interactions energy: -247.536 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.929 local terms energy: -133.092611 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -33.003 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -366.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.935668 (E_RNA) where: Base-Base interactions energy: -222.927 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.107 local terms energy: -143.901066 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -34.308 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: 177 Temperature: 1.050000 Total energy: -351.194268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.194268 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.386 local terms energy: -144.181616 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -34.624 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -308.595293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.595293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595293 (E_RNA) where: Base-Base interactions energy: -198.654 where: short stacking energy: -89.720 Base-Backbone interact. energy: 1.211 local terms energy: -111.152323 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -19.736 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -295.584089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.584089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.584089 (E_RNA) where: Base-Base interactions energy: -174.551 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.084 local terms energy: -120.949116 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -23.178 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -260.820886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.820886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.820886 (E_RNA) where: Base-Base interactions energy: -156.394 where: short stacking energy: -90.648 Base-Backbone interact. energy: -1.030 local terms energy: -103.397662 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -17.437 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -236.212386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.212386 (E_RNA) where: Base-Base interactions energy: -144.474 where: short stacking energy: -70.781 Base-Backbone interact. energy: -1.505 local terms energy: -90.233173 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -3.826 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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -150.833059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.833059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833059 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.620 local terms energy: -89.669619 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -0.980 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -125.100437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.100437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.100437 (E_RNA) where: Base-Base interactions energy: -52.949 where: short stacking energy: -32.189 Base-Backbone interact. energy: -1.267 local terms energy: -70.884471 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: 5.717 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -418.785551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.785551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785551 (E_RNA) where: Base-Base interactions energy: -278.321 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.221 local terms energy: -140.243777 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -36.584 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -382.852819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.852819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852819 (E_RNA) where: Base-Base interactions energy: -244.232 where: short stacking energy: -133.425 Base-Backbone interact. energy: -0.228 local terms energy: -138.392578 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.705 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -363.329385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.329385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329385 (E_RNA) where: Base-Base interactions energy: -229.041 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.386 local terms energy: -133.902606 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -31.188 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: 178 Temperature: 1.050000 Total energy: -351.209516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.209516 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.986 local terms energy: -148.859736 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -34.017 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -289.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.855279 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.192 local terms energy: -132.922114 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -23.074 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -276.288798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.288798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.288798 (E_RNA) where: Base-Base interactions energy: -163.720 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.711 local terms energy: -111.857930 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -21.529 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -264.096114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.096114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.096114 (E_RNA) where: Base-Base interactions energy: -146.986 where: short stacking energy: -80.262 Base-Backbone interact. energy: 0.813 local terms energy: -117.923551 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -16.585 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -207.549302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.549302 (E_RNA) where: Base-Base interactions energy: -110.234 where: short stacking energy: -63.758 Base-Backbone interact. energy: 0.407 local terms energy: -97.721649 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -5.953 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -153.808045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.808045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.808045 (E_RNA) where: Base-Base interactions energy: -58.200 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.256 local terms energy: -95.352986 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 3.112 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -132.512162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.512162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.512162 (E_RNA) where: Base-Base interactions energy: -50.461 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.581 local terms energy: -81.470367 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -0.506 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -406.006958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.006958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.006958 (E_RNA) where: Base-Base interactions energy: -255.750 where: short stacking energy: -129.791 Base-Backbone interact. energy: -1.674 local terms energy: -148.583127 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.528 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -399.945553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.945553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945553 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -123.338 Base-Backbone interact. energy: -0.071 local terms energy: -148.863399 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -36.489 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -359.126337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.126337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.126337 (E_RNA) where: Base-Base interactions energy: -218.256 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.512 local terms energy: -140.358246 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -32.241 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -307.526211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.526211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.526211 (E_RNA) where: Base-Base interactions energy: -182.465 where: short stacking energy: -101.343 Base-Backbone interact. energy: -0.246 local terms energy: -124.815033 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -18.538 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -314.429929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.429929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.429929 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -108.966 Base-Backbone interact. energy: -0.855 local terms energy: -112.010232 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -26.519 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -271.799618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.799618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.799618 (E_RNA) where: Base-Base interactions energy: -162.198 where: short stacking energy: -94.895 Base-Backbone interact. energy: 0.677 local terms energy: -110.278952 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -19.163 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -258.025481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.025481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.025481 (E_RNA) where: Base-Base interactions energy: -147.870 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.953 local terms energy: -109.202858 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -12.648 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -181.303524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.303524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.303524 (E_RNA) where: Base-Base interactions energy: -76.921 where: short stacking energy: -37.188 Base-Backbone interact. energy: -1.811 local terms energy: -102.571230 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: 3.826 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -144.361046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.361046 (E_RNA) where: Base-Base interactions energy: -50.349 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.174 local terms energy: -93.838569 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -1.194 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -134.429819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.429819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.429819 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.365 local terms energy: -82.843366 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 7.222 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -420.094371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.094371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.094371 (E_RNA) where: Base-Base interactions energy: -272.054 where: short stacking energy: -137.078 Base-Backbone interact. energy: -1.508 local terms energy: -146.532891 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -39.501 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -383.725645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.725645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.725645 (E_RNA) where: Base-Base interactions energy: -239.926 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.433 local terms energy: -143.367197 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -32.999 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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -343.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.925281 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.570 local terms energy: -134.127509 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -32.545 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -304.364841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.364841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.364841 (E_RNA) where: Base-Base interactions energy: -172.318 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.356 local terms energy: -131.690650 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -26.668 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -289.346120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.346120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.346120 (E_RNA) where: Base-Base interactions energy: -174.770 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.062 local terms energy: -114.514265 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -24.469 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: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -265.593131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593131 (E_RNA) where: Base-Base interactions energy: -148.401 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.179 local terms energy: -117.013345 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -18.380 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -258.766322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.766322 (E_RNA) where: Base-Base interactions energy: -146.718 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.520 local terms energy: -111.527733 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -15.943 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -146.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.274822 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.229 local terms energy: -90.461765 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -18.076 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -145.449434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.449434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.449434 (E_RNA) where: Base-Base interactions energy: -60.833 where: short stacking energy: -40.554 Base-Backbone interact. energy: 0.879 local terms energy: -85.495931 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 1.181 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -128.596473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.596473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.596473 (E_RNA) where: Base-Base interactions energy: -45.194 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.380 local terms energy: -83.022878 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: 6.182 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -432.776154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.776154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.776154 (E_RNA) where: Base-Base interactions energy: -282.323 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.872 local terms energy: -149.580280 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -41.811 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -373.840561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.840561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840561 (E_RNA) where: Base-Base interactions energy: -231.408 where: short stacking energy: -117.525 Base-Backbone interact. energy: -0.168 local terms energy: -142.264310 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -28.656 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -372.907924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.907924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907924 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.134 local terms energy: -151.528772 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.537 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -335.553509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.553509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.553509 (E_RNA) where: Base-Base interactions energy: -193.976 where: short stacking energy: -102.078 Base-Backbone interact. energy: 0.850 local terms energy: -142.427756 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -33.579 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -286.584765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.584765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.584765 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.179 local terms energy: -122.628217 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -25.822 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -278.188290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.188290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.188290 (E_RNA) where: Base-Base interactions energy: -157.499 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.220 local terms energy: -120.469638 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -22.489 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -246.570406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.570406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.570406 (E_RNA) where: Base-Base interactions energy: -128.729 where: short stacking energy: -68.289 Base-Backbone interact. energy: 1.106 local terms energy: -118.946770 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -14.678 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -136.090254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.090254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.090254 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -46.457 Base-Backbone interact. energy: 2.923 local terms energy: -89.420848 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.079 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -151.179026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.179026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.179026 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -42.593 Base-Backbone interact. energy: 0.904 local terms energy: -99.604235 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -6.529 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -134.019968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.019968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.019968 (E_RNA) where: Base-Base interactions energy: -43.842 where: short stacking energy: -42.641 Base-Backbone interact. energy: 1.692 local terms energy: -91.870145 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -6.660 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -403.283190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.283190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.283190 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.099 local terms energy: -146.275020 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.937 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -403.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.622689 (E_RNA) where: Base-Base interactions energy: -255.069 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.379 local terms energy: -147.175284 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -39.470 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -330.703412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.703412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.703412 (E_RNA) where: Base-Base interactions energy: -195.242 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.447 local terms energy: -135.014488 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -26.951 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -355.718671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.718671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.718671 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -110.286 Base-Backbone interact. energy: 0.029 local terms energy: -140.065322 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -30.782 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -294.296322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.296322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.296322 (E_RNA) where: Base-Base interactions energy: -171.983 where: short stacking energy: -83.061 Base-Backbone interact. energy: 0.215 local terms energy: -122.528054 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -17.365 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -272.639146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.639146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.639146 (E_RNA) where: Base-Base interactions energy: -145.318 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.555 local terms energy: -126.765262 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -18.263 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -268.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.320466 (E_RNA) where: Base-Base interactions energy: -145.840 where: short stacking energy: -73.797 Base-Backbone interact. energy: -1.096 local terms energy: -121.384320 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -17.025 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: 182 Temperature: 1.250000 Total energy: -143.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.695479 (E_RNA) where: Base-Base interactions energy: -55.575 where: short stacking energy: -49.255 Base-Backbone interact. energy: -0.317 local terms energy: -87.803396 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -3.883 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -150.672337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.672337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.672337 (E_RNA) where: Base-Base interactions energy: -50.092 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.555 local terms energy: -100.025554 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: 0.939 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -139.900063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.900063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.900063 (E_RNA) where: Base-Base interactions energy: -36.498 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.831 local terms energy: -102.571106 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: 6.056 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -417.559272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.559272 (E_RNA) where: Base-Base interactions energy: -266.459 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.929 local terms energy: -150.170908 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.164 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -407.630809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.630809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.630809 (E_RNA) where: Base-Base interactions energy: -256.477 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.248 local terms energy: -150.906446 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -33.242 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -334.554653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.554653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.554653 (E_RNA) where: Base-Base interactions energy: -216.416 where: short stacking energy: -105.639 Base-Backbone interact. energy: -0.252 local terms energy: -117.886771 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -22.666 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -351.268039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.268039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268039 (E_RNA) where: Base-Base interactions energy: -217.274 where: short stacking energy: -121.307 Base-Backbone interact. energy: -1.306 local terms energy: -132.688188 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -33.734 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -307.638849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.638849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.638849 (E_RNA) where: Base-Base interactions energy: -171.512 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.713 local terms energy: -135.413749 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -22.310 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -280.877950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.877950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.877950 (E_RNA) where: Base-Base interactions energy: -172.004 where: short stacking energy: -83.578 Base-Backbone interact. energy: -0.357 local terms energy: -108.516379 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -17.409 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -279.002419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.002419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.002419 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -83.963 Base-Backbone interact. energy: 0.852 local terms energy: -117.730509 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -24.783 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -168.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.854323 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.298 local terms energy: -103.906864 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -11.705 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -163.554435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.554435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.554435 (E_RNA) where: Base-Base interactions energy: -64.893 where: short stacking energy: -62.233 Base-Backbone interact. energy: 2.056 local terms energy: -100.717671 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -8.442 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: 183 Temperature: 1.350000 Total energy: -130.905409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.905409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.905409 (E_RNA) where: Base-Base interactions energy: -43.234 where: short stacking energy: -29.038 Base-Backbone interact. energy: -0.915 local terms energy: -86.756136 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: 6.839 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -403.803076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.803076 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -127.355 Base-Backbone interact. energy: 0.190 local terms energy: -153.112656 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.448 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -396.275066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.275066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.275066 (E_RNA) where: Base-Base interactions energy: -246.825 where: short stacking energy: -128.184 Base-Backbone interact. energy: -1.211 local terms energy: -148.239405 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -30.115 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -354.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.931756 (E_RNA) where: Base-Base interactions energy: -201.860 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.418 local terms energy: -152.653491 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -32.656 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -344.290034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.290034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.290034 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.908 local terms energy: -126.772886 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -25.015 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: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -303.212747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.212747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.212747 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -97.380 Base-Backbone interact. energy: 0.242 local terms energy: -119.752836 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -22.506 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: 184 Temperature: 1.150000 Total energy: -276.681275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.681275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.681275 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -68.205 Base-Backbone interact. energy: -1.341 local terms energy: -112.595896 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -16.528 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -268.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.140434 (E_RNA) where: Base-Base interactions energy: -156.300 where: short stacking energy: -80.716 Base-Backbone interact. energy: 0.209 local terms energy: -112.049866 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -15.737 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -150.410301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.410301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.410301 (E_RNA) where: Base-Base interactions energy: -59.366 where: short stacking energy: -41.964 Base-Backbone interact. energy: 0.231 local terms energy: -91.275731 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: 2.536 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -153.387194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.387194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.387194 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -37.183 Base-Backbone interact. energy: 0.677 local terms energy: -90.144670 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -1.521 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -138.321022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.321022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.321022 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -30.350 Base-Backbone interact. energy: 0.681 local terms energy: -95.308888 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -3.923 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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -420.678803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.678803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.678803 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.115 local terms energy: -159.139461 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -44.546 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -396.622065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.622065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.622065 (E_RNA) where: Base-Base interactions energy: -254.165 where: short stacking energy: -121.309 Base-Backbone interact. energy: -1.148 local terms energy: -141.309038 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -34.056 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -342.629666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.629666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.629666 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.956 local terms energy: -136.262333 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -30.820 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -351.311519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.311519 (E_RNA) where: Base-Base interactions energy: -214.994 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.163 local terms energy: -136.154122 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -31.669 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -313.492768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.492768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.492768 (E_RNA) where: Base-Base interactions energy: -181.938 where: short stacking energy: -88.024 Base-Backbone interact. energy: 1.038 local terms energy: -132.592992 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.662 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -278.969547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.969547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.969547 (E_RNA) where: Base-Base interactions energy: -168.331 where: short stacking energy: -89.108 Base-Backbone interact. energy: -0.517 local terms energy: -110.121835 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -17.457 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -272.694169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.694169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.694169 (E_RNA) where: Base-Base interactions energy: -151.446 where: short stacking energy: -79.573 Base-Backbone interact. energy: -1.185 local terms energy: -120.063520 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -19.509 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: 185 Temperature: 1.250000 Total energy: -154.339383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.339383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.339383 (E_RNA) where: Base-Base interactions energy: -56.373 where: short stacking energy: -56.373 Base-Backbone interact. energy: 0.023 local terms energy: -97.989965 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -5.238 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: 185 Temperature: 1.300000 Total energy: -131.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.860903 (E_RNA) where: Base-Base interactions energy: -41.793 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.452 local terms energy: -89.615892 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -3.926 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -130.371024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.371024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.371024 (E_RNA) where: Base-Base interactions energy: -43.782 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.480 local terms energy: -86.109581 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: 7.312 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -414.422144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.422144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.422144 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -135.887 Base-Backbone interact. energy: -0.630 local terms energy: -151.355270 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -41.823 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: 186 Temperature: 0.950000 Total energy: -412.654205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.654205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.654205 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.011 local terms energy: -143.934374 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -42.587 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -366.362459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.362459 (E_RNA) where: Base-Base interactions energy: -231.362 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.692 local terms energy: -134.307814 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.326 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -340.472477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.472477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.472477 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.743 local terms energy: -128.573752 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -38.699 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -324.779564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.779564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.779564 (E_RNA) where: Base-Base interactions energy: -194.903 where: short stacking energy: -99.713 Base-Backbone interact. energy: 2.081 local terms energy: -131.957472 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -24.176 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -305.345083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.345083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.345083 (E_RNA) where: Base-Base interactions energy: -186.889 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.068 local terms energy: -118.388839 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -15.124 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -279.949145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.949145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.949145 (E_RNA) where: Base-Base interactions energy: -155.610 where: short stacking energy: -91.296 Base-Backbone interact. energy: 0.073 local terms energy: -124.412352 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -25.064 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -182.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.708524 (E_RNA) where: Base-Base interactions energy: -73.981 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.193 local terms energy: -108.533921 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -7.613 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -137.322293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.322293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.322293 (E_RNA) where: Base-Base interactions energy: -49.257 where: short stacking energy: -46.261 Base-Backbone interact. energy: 1.027 local terms energy: -89.091545 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -2.963 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -142.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.539010 (E_RNA) where: Base-Base interactions energy: -58.698 where: short stacking energy: -55.849 Base-Backbone interact. energy: 0.072 local terms energy: -83.912811 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -4.305 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -403.433720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.433720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.433720 (E_RNA) where: Base-Base interactions energy: -250.865 where: short stacking energy: -131.817 Base-Backbone interact. energy: -1.514 local terms energy: -151.054815 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -39.100 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -399.506631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.506631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506631 (E_RNA) where: Base-Base interactions energy: -248.626 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.123 local terms energy: -150.758250 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -41.023 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -366.627304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.627304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.627304 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.382 local terms energy: -139.578438 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -33.800 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -352.547417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.547417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.547417 (E_RNA) where: Base-Base interactions energy: -219.124 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.328 local terms energy: -133.096210 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -37.949 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -331.445168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445168 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.615 local terms energy: -137.759601 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -28.988 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -298.940903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.940903 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.776 local terms energy: -121.391567 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -17.843 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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -260.490440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.490440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.490440 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.307 local terms energy: -110.553917 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -15.380 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -142.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.134756 (E_RNA) where: Base-Base interactions energy: -58.963 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.276 local terms energy: -82.895338 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -9.914 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: 187 Temperature: 1.300000 Total energy: -143.619454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.619454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.619454 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -37.090 Base-Backbone interact. energy: -1.256 local terms energy: -85.786107 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -1.835 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -141.478599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.478599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.478599 (E_RNA) where: Base-Base interactions energy: -61.812 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.716 local terms energy: -78.950823 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: 0.440 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -408.914827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.914827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.914827 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.108 local terms energy: -144.349858 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -40.510 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -389.270726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.270726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.270726 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -120.249 Base-Backbone interact. energy: -1.028 local terms energy: -141.411970 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -32.006 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -356.552846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.552846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.552846 (E_RNA) where: Base-Base interactions energy: -220.640 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.090 local terms energy: -135.822732 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -43.261 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -345.093223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.093223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.093223 (E_RNA) where: Base-Base interactions energy: -225.247 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.453 local terms energy: -119.393479 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -34.531 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: 188 Temperature: 1.100000 Total energy: -311.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147549 (E_RNA) where: Base-Base interactions energy: -178.558 where: short stacking energy: -102.461 Base-Backbone interact. energy: -1.549 local terms energy: -131.040478 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -25.921 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -282.380605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.380605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.380605 (E_RNA) where: Base-Base interactions energy: -164.033 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.157 local terms energy: -118.190761 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.301 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -259.644438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.644438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.644438 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.889 local terms energy: -102.849821 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -16.204 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -148.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.855605 (E_RNA) where: Base-Base interactions energy: -52.412 where: short stacking energy: -46.561 Base-Backbone interact. energy: 1.286 local terms energy: -97.729249 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -1.291 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -142.507755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.507755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.507755 (E_RNA) where: Base-Base interactions energy: -61.402 where: short stacking energy: -52.339 Base-Backbone interact. energy: 2.036 local terms energy: -83.141452 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -2.578 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: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -132.946547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.946547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.946547 (E_RNA) where: Base-Base interactions energy: -49.769 where: short stacking energy: -47.805 Base-Backbone interact. energy: 3.202 local terms energy: -86.379690 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: 1.819 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -418.302359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.302359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.302359 (E_RNA) where: Base-Base interactions energy: -266.626 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.876 local terms energy: -150.800050 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -35.704 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -400.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.906161 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -125.302 Base-Backbone interact. energy: -0.642 local terms energy: -157.608877 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -36.190 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -352.511578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.511578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.511578 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -105.998 Base-Backbone interact. energy: -0.238 local terms energy: -142.586823 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -29.835 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -353.607951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.607951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.607951 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.291 local terms energy: -145.515578 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -33.110 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -324.388750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.388750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.388750 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.292 local terms energy: -131.605542 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -28.462 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -264.468482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.468482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.468482 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -91.008 Base-Backbone interact. energy: 0.780 local terms energy: -97.681581 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -17.644 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -282.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.989293 (E_RNA) where: Base-Base interactions energy: -165.748 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.014 local terms energy: -117.227569 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -23.891 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: 189 Temperature: 1.250000 Total energy: -147.020281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.020281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.020281 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.576 local terms energy: -82.951708 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -8.052 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -138.760506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.760506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.760506 (E_RNA) where: Base-Base interactions energy: -52.439 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.570 local terms energy: -85.751424 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: 11.693 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: 189 Temperature: 1.350000 Total energy: -138.902946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.902946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.902946 (E_RNA) where: Base-Base interactions energy: -56.300 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.458 local terms energy: -82.144785 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: 2.007 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -421.578714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.578714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.578714 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -137.255 Base-Backbone interact. energy: -1.639 local terms energy: -152.898009 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -36.244 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -423.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.734104 (E_RNA) where: Base-Base interactions energy: -277.518 where: short stacking energy: -141.663 Base-Backbone interact. energy: 0.517 local terms energy: -146.733551 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -34.751 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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.536908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536908 (E_RNA) where: Base-Base interactions energy: -233.442 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.016 local terms energy: -143.079467 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.574 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: 190 Temperature: 1.050000 Total energy: -310.188386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.188386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.188386 (E_RNA) where: Base-Base interactions energy: -174.745 where: short stacking energy: -111.363 Base-Backbone interact. energy: 0.392 local terms energy: -135.835179 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -29.509 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: 190 Temperature: 1.100000 Total energy: -327.834970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.834970 (E_RNA) where: Base-Base interactions energy: -203.360 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.152 local terms energy: -124.323856 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -22.375 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -302.394896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.394896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.394896 (E_RNA) where: Base-Base interactions energy: -159.691 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.507 local terms energy: -142.196399 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -25.854 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -268.148912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.148912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.148912 (E_RNA) where: Base-Base interactions energy: -153.626 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.102 local terms energy: -114.421386 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -12.313 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -152.591994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.591994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.591994 (E_RNA) where: Base-Base interactions energy: -46.270 where: short stacking energy: -47.466 Base-Backbone interact. energy: -1.353 local terms energy: -104.969606 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -3.876 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -152.968877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.968877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.968877 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.348 local terms energy: -97.123292 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -3.588 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -128.138886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.138886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.138886 (E_RNA) where: Base-Base interactions energy: -48.983 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.375 local terms energy: -78.780148 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 2.494 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -440.514854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.514854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.514854 (E_RNA) where: Base-Base interactions energy: -286.952 where: short stacking energy: -143.467 Base-Backbone interact. energy: -2.183 local terms energy: -151.380394 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -39.010 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -403.814547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.814547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.814547 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.467 local terms energy: -151.172155 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -42.324 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -378.406011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.406011 (E_RNA) where: Base-Base interactions energy: -237.347 where: short stacking energy: -134.791 Base-Backbone interact. energy: 0.722 local terms energy: -141.781298 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -33.186 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -353.810533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.810533 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -105.287 Base-Backbone interact. energy: -1.184 local terms energy: -144.815349 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.418 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -286.828201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.828201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.828201 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.035 local terms energy: -124.725473 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -22.519 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -295.884648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.884648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.884648 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.223 local terms energy: -133.648776 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.177 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -257.588378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.588378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.588378 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -71.434 Base-Backbone interact. energy: 1.426 local terms energy: -125.285134 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -12.297 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -187.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.888425 (E_RNA) where: Base-Base interactions energy: -90.558 where: short stacking energy: -45.574 Base-Backbone interact. energy: 1.266 local terms energy: -98.596967 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -2.866 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -163.209154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.209154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.209154 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -52.061 Base-Backbone interact. energy: 0.155 local terms energy: -105.165344 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -5.740 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -129.241290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.241290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.241290 (E_RNA) where: Base-Base interactions energy: -41.416 where: short stacking energy: -39.778 Base-Backbone interact. energy: -0.224 local terms energy: -87.601742 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: 2.935 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -409.184334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.184334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184334 (E_RNA) where: Base-Base interactions energy: -253.006 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.647 local terms energy: -155.531176 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -37.598 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -422.251870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.251870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.251870 (E_RNA) where: Base-Base interactions energy: -267.211 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.772 local terms energy: -154.269487 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -40.445 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -356.138991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.138991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.138991 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.609 local terms energy: -141.571023 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -31.885 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -349.828205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828205 (E_RNA) where: Base-Base interactions energy: -217.799 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.322 local terms energy: -131.707134 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.717 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -308.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.335108 (E_RNA) where: Base-Base interactions energy: -195.141 where: short stacking energy: -95.992 Base-Backbone interact. energy: -2.007 local terms energy: -111.187495 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -18.465 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -272.578770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.578770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.578770 (E_RNA) where: Base-Base interactions energy: -152.798 where: short stacking energy: -94.832 Base-Backbone interact. energy: 0.196 local terms energy: -119.976866 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -20.579 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -248.553148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.553148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.553148 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -82.551 Base-Backbone interact. energy: -1.254 local terms energy: -95.375398 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -9.661 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -241.822254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.822254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.822254 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.607 local terms energy: -87.607586 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -16.611 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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -138.473338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.473338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.473338 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.147 local terms energy: -96.097374 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -2.893 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -147.870835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.870835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.870835 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -50.864 Base-Backbone interact. energy: 2.580 local terms energy: -81.172092 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -6.034 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -414.652038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.652038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.652038 (E_RNA) where: Base-Base interactions energy: -262.806 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.338 local terms energy: -151.507263 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.008 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: 193 Temperature: 0.950000 Total energy: -367.575004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.575004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.575004 (E_RNA) where: Base-Base interactions energy: -227.943 where: short stacking energy: -118.230 Base-Backbone interact. energy: -1.754 local terms energy: -137.878190 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -33.735 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -391.627340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.627340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.627340 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.651 local terms energy: -134.222806 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -35.001 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -353.398647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.398647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.398647 (E_RNA) where: Base-Base interactions energy: -215.987 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.424 local terms energy: -136.988104 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.097 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: 193 Temperature: 1.100000 Total energy: -285.124774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.124774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.124774 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.618 local terms energy: -116.958019 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -21.348 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -270.824513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.824513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.824513 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -75.547 Base-Backbone interact. energy: -2.357 local terms energy: -122.055874 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -18.699 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -257.079019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.079019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.079019 (E_RNA) where: Base-Base interactions energy: -139.975 where: short stacking energy: -81.020 Base-Backbone interact. energy: -1.629 local terms energy: -115.475311 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -18.796 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -273.475742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.475742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.475742 (E_RNA) where: Base-Base interactions energy: -163.549 where: short stacking energy: -85.747 Base-Backbone interact. energy: -0.462 local terms energy: -109.464423 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.062 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: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -134.637590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.637590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.637590 (E_RNA) where: Base-Base interactions energy: -44.059 where: short stacking energy: -43.814 Base-Backbone interact. energy: 0.426 local terms energy: -91.005122 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 3.277 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -120.516641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516641 (E_RNA) where: Base-Base interactions energy: -39.518 where: short stacking energy: -33.214 Base-Backbone interact. energy: 1.637 local terms energy: -82.636353 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: 2.692 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -408.277164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.277164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.277164 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.165 local terms energy: -151.731887 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -38.147 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -362.180455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.180455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.180455 (E_RNA) where: Base-Base interactions energy: -224.814 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.764 local terms energy: -136.602060 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -33.898 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -350.271774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.271774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.271774 (E_RNA) where: Base-Base interactions energy: -211.154 where: short stacking energy: -105.741 Base-Backbone interact. energy: 0.158 local terms energy: -139.276357 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -23.921 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -333.595626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.595626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595626 (E_RNA) where: Base-Base interactions energy: -192.762 where: short stacking energy: -97.063 Base-Backbone interact. energy: -3.323 local terms energy: -137.510325 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -26.409 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -297.530662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.530662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.530662 (E_RNA) where: Base-Base interactions energy: -162.579 where: short stacking energy: -90.148 Base-Backbone interact. energy: -1.212 local terms energy: -133.740155 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -21.265 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -261.275169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.275169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275169 (E_RNA) where: Base-Base interactions energy: -142.550 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.285 local terms energy: -118.440119 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -19.107 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -268.140743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.140743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.140743 (E_RNA) where: Base-Base interactions energy: -149.237 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.758 local terms energy: -118.145784 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -13.182 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -248.597340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.597340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.597340 (E_RNA) where: Base-Base interactions energy: -145.066 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.692 local terms energy: -102.839587 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -139.274480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.274480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.274480 (E_RNA) where: Base-Base interactions energy: -46.696 where: short stacking energy: -46.987 Base-Backbone interact. energy: -0.529 local terms energy: -92.049333 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -5.744 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: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -133.506441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.506441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.506441 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -41.138 Base-Backbone interact. energy: 1.458 local terms energy: -90.721292 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -1.782 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -407.482363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.482363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.482363 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.740 local terms energy: -159.028510 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -42.467 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -366.698375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.698375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.698375 (E_RNA) where: Base-Base interactions energy: -225.674 where: short stacking energy: -128.688 Base-Backbone interact. energy: 1.462 local terms energy: -142.486392 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -31.940 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -346.735199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.735199 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -114.033 Base-Backbone interact. energy: 0.011 local terms energy: -137.381789 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -34.150 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -336.132529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.132529 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -105.633 Base-Backbone interact. energy: -0.684 local terms energy: -137.228881 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -30.966 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -302.974338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974338 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -90.512 Base-Backbone interact. energy: -0.624 local terms energy: -125.564503 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -23.991 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -292.510505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.510505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.510505 (E_RNA) where: Base-Base interactions energy: -171.587 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.910 local terms energy: -120.013350 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -20.127 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -245.326983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.326983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.326983 (E_RNA) where: Base-Base interactions energy: -137.277 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.301 local terms energy: -107.748670 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -17.351 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: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -258.128933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.128933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.128933 (E_RNA) where: Base-Base interactions energy: -146.754 where: short stacking energy: -79.042 Base-Backbone interact. energy: -1.022 local terms energy: -110.352944 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -12.956 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -146.617752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.617752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.617752 (E_RNA) where: Base-Base interactions energy: -58.783 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.022 local terms energy: -87.812379 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -10.026 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -149.716427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.716427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.716427 (E_RNA) where: Base-Base interactions energy: -75.096 where: short stacking energy: -41.020 Base-Backbone interact. energy: 2.256 local terms energy: -76.876623 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -6.761 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: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -381.549738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.549738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.549738 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -124.397 Base-Backbone interact. energy: 0.653 local terms energy: -145.567066 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.851 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -415.214787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.214787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214787 (E_RNA) where: Base-Base interactions energy: -256.706 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.052 local terms energy: -158.456193 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -43.177 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -350.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.678339 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.974 local terms energy: -142.776328 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -30.479 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -335.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.742958 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -96.962 Base-Backbone interact. energy: 2.388 local terms energy: -133.484952 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.751 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -295.964372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.964372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.964372 (E_RNA) where: Base-Base interactions energy: -186.534 where: short stacking energy: -98.912 Base-Backbone interact. energy: -1.280 local terms energy: -108.149805 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -18.731 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -289.808071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.808071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.808071 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.686 local terms energy: -113.297116 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -23.379 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -257.383576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.383576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.383576 (E_RNA) where: Base-Base interactions energy: -154.293 where: short stacking energy: -96.312 Base-Backbone interact. energy: -1.446 local terms energy: -101.644849 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -18.481 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -187.019076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.019076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.019076 (E_RNA) where: Base-Base interactions energy: -84.647 where: short stacking energy: -44.919 Base-Backbone interact. energy: 0.949 local terms energy: -103.320524 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -2.074 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -164.866407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.866407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.866407 (E_RNA) where: Base-Base interactions energy: -84.333 where: short stacking energy: -39.075 Base-Backbone interact. energy: -0.545 local terms energy: -79.987639 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -3.822 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -135.952454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.952454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.952454 (E_RNA) where: Base-Base interactions energy: -47.295 where: short stacking energy: -42.552 Base-Backbone interact. energy: -0.449 local terms energy: -88.209134 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: 8.668 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -394.924112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.924112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924112 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -122.813 Base-Backbone interact. energy: -1.166 local terms energy: -151.658418 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -38.147 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -409.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785201 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -135.147 Base-Backbone interact. energy: 0.257 local terms energy: -165.210740 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -44.713 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -378.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.867037 (E_RNA) where: Base-Base interactions energy: -242.354 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.501 local terms energy: -136.011619 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -30.640 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -320.680922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.680922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.680922 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.380 local terms energy: -122.703503 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -28.735 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -285.865173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.865173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.865173 (E_RNA) where: Base-Base interactions energy: -155.341 where: short stacking energy: -93.065 Base-Backbone interact. energy: -0.514 local terms energy: -130.010330 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -23.669 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -294.978350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.978350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.978350 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -77.233 Base-Backbone interact. energy: -0.453 local terms energy: -121.960154 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -19.500 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: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -254.763607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.763607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.763607 (E_RNA) where: Base-Base interactions energy: -138.015 where: short stacking energy: -69.482 Base-Backbone interact. energy: -1.635 local terms energy: -115.113126 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -23.138 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -163.920386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.920386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.920386 (E_RNA) where: Base-Base interactions energy: -63.411 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.235 local terms energy: -100.273864 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -8.387 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -140.098637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.098637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.098637 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -42.755 Base-Backbone interact. energy: -1.808 local terms energy: -88.294179 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: 9.127 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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -128.429875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.429875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.429875 (E_RNA) where: Base-Base interactions energy: -57.868 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.319 local terms energy: -70.243054 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 3.437 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: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -395.453762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.453762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.453762 (E_RNA) where: Base-Base interactions energy: -242.596 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.507 local terms energy: -152.350094 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.869 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -414.359385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.359385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.359385 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.096 local terms energy: -157.291675 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.477 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -417.801544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.801544 (E_RNA) where: Base-Base interactions energy: -273.230 where: short stacking energy: -140.648 Base-Backbone interact. energy: 0.253 local terms energy: -144.824897 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -14.802 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -351.250138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.250138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.250138 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.202 local terms energy: -134.034887 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -31.535 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -297.973724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.973724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.973724 (E_RNA) where: Base-Base interactions energy: -174.677 where: short stacking energy: -95.397 Base-Backbone interact. energy: 0.059 local terms energy: -123.355089 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -17.845 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -289.600758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.600758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600758 (E_RNA) where: Base-Base interactions energy: -171.175 where: short stacking energy: -84.311 Base-Backbone interact. energy: -1.896 local terms energy: -116.529970 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -21.393 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: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -272.742074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.742074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742074 (E_RNA) where: Base-Base interactions energy: -159.388 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.408 local terms energy: -112.945954 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -18.242 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -165.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.163619 (E_RNA) where: Base-Base interactions energy: -68.301 where: short stacking energy: -55.165 Base-Backbone interact. energy: -2.574 local terms energy: -94.288360 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -2.608 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -156.262156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.262156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262156 (E_RNA) where: Base-Base interactions energy: -72.811 where: short stacking energy: -40.022 Base-Backbone interact. energy: 0.343 local terms energy: -83.793502 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -2.002 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -137.346550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.346550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.346550 (E_RNA) where: Base-Base interactions energy: -31.293 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.226 local terms energy: -105.827138 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: 0.750 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -409.125098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.125098 (E_RNA) where: Base-Base interactions energy: -260.696 where: short stacking energy: -139.423 Base-Backbone interact. energy: -1.697 local terms energy: -146.732354 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -33.291 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: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -421.916237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.916237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.916237 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -135.049 Base-Backbone interact. energy: -1.486 local terms energy: -149.593455 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.396 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -417.345770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.345770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.345770 (E_RNA) where: Base-Base interactions energy: -273.070 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.493 local terms energy: -143.782655 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -37.562 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: 199 Temperature: 1.050000 Total energy: -327.130508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.130508 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.968 local terms energy: -120.753570 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -36.894 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -307.511035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.511035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.511035 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.652 local terms energy: -121.209872 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -29.402 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -304.059140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.059140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.059140 (E_RNA) where: Base-Base interactions energy: -177.342 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.451 local terms energy: -126.265557 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -21.985 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -272.166478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166478 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -84.463 Base-Backbone interact. energy: -2.351 local terms energy: -107.710718 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -14.431 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -153.960984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.960984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.960984 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -53.263 Base-Backbone interact. energy: -0.438 local terms energy: -93.197119 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: 0.625 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -148.833364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833364 (E_RNA) where: Base-Base interactions energy: -64.502 where: short stacking energy: -44.730 Base-Backbone interact. energy: -1.157 local terms energy: -83.174924 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: 0.749 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -140.140291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.140291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.140291 (E_RNA) where: Base-Base interactions energy: -66.783 where: short stacking energy: -54.537 Base-Backbone interact. energy: 0.764 local terms energy: -74.121782 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: 1.655 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -427.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.982749 (E_RNA) where: Base-Base interactions energy: -280.693 where: short stacking energy: -134.278 Base-Backbone interact. energy: -1.042 local terms energy: -146.247632 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -37.818 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: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -369.723715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.723715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.723715 (E_RNA) where: Base-Base interactions energy: -233.829 where: short stacking energy: -114.109 Base-Backbone interact. energy: 2.144 local terms energy: -138.038532 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -33.491 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: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -393.864412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.864412 (E_RNA) where: Base-Base interactions energy: -252.492 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.663 local terms energy: -140.709754 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.465 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -298.397923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.397923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.397923 (E_RNA) where: Base-Base interactions energy: -172.258 where: short stacking energy: -93.480 Base-Backbone interact. energy: 0.254 local terms energy: -126.394824 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -19.226 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: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -272.054232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.054232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.054232 (E_RNA) where: Base-Base interactions energy: -153.052 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.293 local terms energy: -118.709378 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -21.235 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -290.252940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.252940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.252940 (E_RNA) where: Base-Base interactions energy: -175.100 where: short stacking energy: -91.457 Base-Backbone interact. energy: -1.402 local terms energy: -113.751114 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -20.517 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -257.947624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.947624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.947624 (E_RNA) where: Base-Base interactions energy: -159.529 where: short stacking energy: -77.888 Base-Backbone interact. energy: 2.102 local terms energy: -100.520735 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -8.709 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -149.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.145300 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -59.361 Base-Backbone interact. energy: 1.556 local terms energy: -79.362133 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -5.274 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -159.748196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.748196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.748196 (E_RNA) where: Base-Base interactions energy: -63.761 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.296 local terms energy: -95.691204 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -10.791 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -158.176079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.176079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.176079 (E_RNA) where: Base-Base interactions energy: -62.859 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.410 local terms energy: -94.907335 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -11.201 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -418.582764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.582764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.582764 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -143.493 Base-Backbone interact. energy: -1.168 local terms energy: -153.376750 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -34.987 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: 201 Temperature: 0.950000 Total energy: -418.732645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.732645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.732645 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.051 local terms energy: -155.829070 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.462 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -352.894227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.894227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.894227 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.868 local terms energy: -132.436706 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -22.848 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -306.863474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.863474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.863474 (E_RNA) where: Base-Base interactions energy: -183.964 where: short stacking energy: -96.490 Base-Backbone interact. energy: -0.963 local terms energy: -121.937033 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -29.453 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: 201 Temperature: 1.100000 Total energy: -276.049982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.049982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.049982 (E_RNA) where: Base-Base interactions energy: -162.660 where: short stacking energy: -91.742 Base-Backbone interact. energy: -1.005 local terms energy: -112.385519 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -13.168 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -284.621534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.621534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.621534 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -77.391 Base-Backbone interact. energy: -1.288 local terms energy: -122.035328 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -14.379 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -280.128476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.128476 (E_RNA) where: Base-Base interactions energy: -164.315 where: short stacking energy: -80.531 Base-Backbone interact. energy: 1.154 local terms energy: -116.967526 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -18.495 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -145.644351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.644351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.644351 (E_RNA) where: Base-Base interactions energy: -55.728 where: short stacking energy: -39.789 Base-Backbone interact. energy: -0.562 local terms energy: -89.355142 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -0.170 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -147.093368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.093368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.093368 (E_RNA) where: Base-Base interactions energy: -68.094 where: short stacking energy: -43.418 Base-Backbone interact. energy: -1.938 local terms energy: -77.061766 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: 3.299 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -133.150169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.150169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.150169 (E_RNA) where: Base-Base interactions energy: -64.991 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.263 local terms energy: -67.896273 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: 12.506 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -428.224745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.224745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.224745 (E_RNA) where: Base-Base interactions energy: -276.895 where: short stacking energy: -143.152 Base-Backbone interact. energy: 1.106 local terms energy: -152.435147 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -43.558 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -423.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.090907 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.796 local terms energy: -144.301020 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -34.711 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -353.548056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.548056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.548056 (E_RNA) where: Base-Base interactions energy: -217.105 where: short stacking energy: -114.870 Base-Backbone interact. energy: -1.550 local terms energy: -134.893362 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -23.078 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -309.966659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.966659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.966659 (E_RNA) where: Base-Base interactions energy: -180.953 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.237 local terms energy: -128.776653 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -29.034 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: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -271.915113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.915113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.915113 (E_RNA) where: Base-Base interactions energy: -159.313 where: short stacking energy: -79.684 Base-Backbone interact. energy: -1.951 local terms energy: -110.650654 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -9.540 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -245.625331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.625331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625331 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -71.756 Base-Backbone interact. energy: -0.277 local terms energy: -114.174628 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -16.336 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -268.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.445484 (E_RNA) where: Base-Base interactions energy: -157.610 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.244 local terms energy: -110.591094 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -16.362 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -171.053489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.053489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.053489 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -56.399 Base-Backbone interact. energy: 1.763 local terms energy: -86.049899 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -2.724 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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -150.537450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.537450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.537450 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -38.530 Base-Backbone interact. energy: -0.659 local terms energy: -97.890801 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -5.410 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -139.884366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.884366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.884366 (E_RNA) where: Base-Base interactions energy: -42.584 where: short stacking energy: -33.318 Base-Backbone interact. energy: -1.177 local terms energy: -96.122955 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 1.216 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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -430.680100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.680100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.680100 (E_RNA) where: Base-Base interactions energy: -281.449 where: short stacking energy: -143.419 Base-Backbone interact. energy: 0.084 local terms energy: -149.314787 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.465 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -419.540742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.540742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.540742 (E_RNA) where: Base-Base interactions energy: -283.330 where: short stacking energy: -123.480 Base-Backbone interact. energy: -2.043 local terms energy: -134.167147 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -34.956 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -366.020768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020768 (E_RNA) where: Base-Base interactions energy: -224.480 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.015 local terms energy: -141.525523 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.950 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -322.711712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.711712 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.418 local terms energy: -131.761916 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.186 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -325.873256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.873256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.873256 (E_RNA) where: Base-Base interactions energy: -196.805 where: short stacking energy: -103.767 Base-Backbone interact. energy: -0.270 local terms energy: -128.798066 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -23.279 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -311.536303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.536303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.536303 (E_RNA) where: Base-Base interactions energy: -182.746 where: short stacking energy: -87.294 Base-Backbone interact. energy: -1.089 local terms energy: -127.701791 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -26.366 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: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -253.472149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.472149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.472149 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -75.645 Base-Backbone interact. energy: 1.216 local terms energy: -109.205532 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -11.759 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -146.475132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.475132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.475132 (E_RNA) where: Base-Base interactions energy: -54.433 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.964 local terms energy: -91.077631 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: 0.815 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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -137.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.608067 (E_RNA) where: Base-Base interactions energy: -51.198 where: short stacking energy: -38.037 Base-Backbone interact. energy: -0.128 local terms energy: -86.282114 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -136.871913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.871913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.871913 (E_RNA) where: Base-Base interactions energy: -66.542 where: short stacking energy: -48.352 Base-Backbone interact. energy: 0.855 local terms energy: -71.184321 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.946 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -438.704581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.704581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704581 (E_RNA) where: Base-Base interactions energy: -278.504 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.861 local terms energy: -159.339594 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -37.596 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -421.761130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.761130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.761130 (E_RNA) where: Base-Base interactions energy: -263.692 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.096 local terms energy: -157.973276 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -42.157 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -381.902974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.902974 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -115.990 Base-Backbone interact. energy: -1.663 local terms energy: -141.293912 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -30.631 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -322.781494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.781494 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.342 local terms energy: -123.679543 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -28.485 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -326.425658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.425658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.425658 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -116.050 Base-Backbone interact. energy: 0.748 local terms energy: -124.827408 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -26.414 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: 204 Temperature: 1.150000 Total energy: -302.403247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.403247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403247 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.024 local terms energy: -126.735097 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -28.248 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -273.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964761 (E_RNA) where: Base-Base interactions energy: -168.977 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.016 local terms energy: -104.971158 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -20.413 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: 204 Temperature: 1.250000 Total energy: -154.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.427332 (E_RNA) where: Base-Base interactions energy: -52.734 where: short stacking energy: -51.246 Base-Backbone interact. energy: 0.072 local terms energy: -101.765885 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -7.636 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -155.351958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.351958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.351958 (E_RNA) where: Base-Base interactions energy: -52.344 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.323 local terms energy: -102.685107 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -6.971 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -131.225904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.225904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.225904 (E_RNA) where: Base-Base interactions energy: -41.862 where: short stacking energy: -33.973 Base-Backbone interact. energy: -0.890 local terms energy: -88.473137 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: 6.793 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: 205 Temperature: 0.900000 Total energy: -440.599253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.599253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.599253 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -130.341 Base-Backbone interact. energy: -1.851 local terms energy: -149.637556 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -36.070 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -409.271241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.271241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.271241 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.138 local terms energy: -144.099205 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -39.820 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -383.848632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.848632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.848632 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -121.223 Base-Backbone interact. energy: -1.089 local terms energy: -141.490294 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -34.135 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -338.181376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181376 (E_RNA) where: Base-Base interactions energy: -192.226 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.635 local terms energy: -145.320666 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -26.062 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -315.465361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.465361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.465361 (E_RNA) where: Base-Base interactions energy: -193.086 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.134 local terms energy: -122.245052 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -14.737 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -255.308405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.308405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.308405 (E_RNA) where: Base-Base interactions energy: -136.463 where: short stacking energy: -72.223 Base-Backbone interact. energy: 0.971 local terms energy: -119.816550 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -11.788 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -275.783092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.783092 (E_RNA) where: Base-Base interactions energy: -165.496 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.350 local terms energy: -109.937545 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -22.268 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -145.503334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.503334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503334 (E_RNA) where: Base-Base interactions energy: -58.264 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.988 local terms energy: -86.251981 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -8.316 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -149.858282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.858282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.858282 (E_RNA) where: Base-Base interactions energy: -49.667 where: short stacking energy: -48.151 Base-Backbone interact. energy: -0.314 local terms energy: -99.877350 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -4.061 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -138.544425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.544425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.544425 (E_RNA) where: Base-Base interactions energy: -46.357 where: short stacking energy: -26.966 Base-Backbone interact. energy: -0.311 local terms energy: -91.876864 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -11.788 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -452.108718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.108718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.108718 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -144.979 Base-Backbone interact. energy: -1.608 local terms energy: -152.887789 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -42.762 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -425.810409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.810409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.810409 (E_RNA) where: Base-Base interactions energy: -278.525 where: short stacking energy: -143.055 Base-Backbone interact. energy: 0.333 local terms energy: -147.617734 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -43.505 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: 206 Temperature: 1.000000 Total energy: -357.909415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.909415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909415 (E_RNA) where: Base-Base interactions energy: -225.650 where: short stacking energy: -107.380 Base-Backbone interact. energy: -0.684 local terms energy: -131.575397 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -24.416 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: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -330.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.632802 (E_RNA) where: Base-Base interactions energy: -194.242 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.110 local terms energy: -136.281125 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -30.787 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -317.211399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.211399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.211399 (E_RNA) where: Base-Base interactions energy: -188.632 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.848 local terms energy: -127.731442 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -23.650 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -250.854715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.854715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.854715 (E_RNA) where: Base-Base interactions energy: -139.737 where: short stacking energy: -69.177 Base-Backbone interact. energy: -0.141 local terms energy: -110.976723 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -13.894 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -252.491816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.491816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.491816 (E_RNA) where: Base-Base interactions energy: -140.597 where: short stacking energy: -80.124 Base-Backbone interact. energy: -0.681 local terms energy: -111.213716 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -17.289 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -150.628674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.628674 (E_RNA) where: Base-Base interactions energy: -57.396 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.933 local terms energy: -92.298891 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -1.536 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -156.905249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.905249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.905249 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -44.174 Base-Backbone interact. energy: -1.694 local terms energy: -85.946850 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -4.776 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -134.273486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.273486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.273486 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.357 local terms energy: -87.073642 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: 3.943 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -454.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.169053 (E_RNA) where: Base-Base interactions energy: -297.678 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.265 local terms energy: -156.225434 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -40.530 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -408.713697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.713697 (E_RNA) where: Base-Base interactions energy: -250.820 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.302 local terms energy: -157.591376 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -40.228 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -343.377960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.377960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.377960 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -99.460 Base-Backbone interact. energy: -2.589 local terms energy: -116.482754 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -20.847 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: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -314.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.989533 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.549 local terms energy: -125.094859 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -25.527 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -338.578130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.578130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.578130 (E_RNA) where: Base-Base interactions energy: -202.279 where: short stacking energy: -113.955 Base-Backbone interact. energy: -1.714 local terms energy: -134.585353 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -28.961 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -298.227775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.227775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.227775 (E_RNA) where: Base-Base interactions energy: -178.743 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.562 local terms energy: -118.922936 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -23.209 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -253.698683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.698683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.698683 (E_RNA) where: Base-Base interactions energy: -150.660 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.705 local terms energy: -102.333766 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -11.436 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -147.332732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.332732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.332732 (E_RNA) where: Base-Base interactions energy: -55.325 where: short stacking energy: -49.372 Base-Backbone interact. energy: 1.229 local terms energy: -93.237632 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -1.903 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -148.136424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.136424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.136424 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -41.533 Base-Backbone interact. energy: -1.979 local terms energy: -96.248197 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -4.537 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -134.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.366980 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -57.328 Base-Backbone interact. energy: 0.852 local terms energy: -70.637921 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -1.010 tors. eta vs tors. theta energy: -3.111 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -446.797308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.797308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.797308 (E_RNA) where: Base-Base interactions energy: -298.379 where: short stacking energy: -150.186 Base-Backbone interact. energy: -1.374 local terms energy: -147.043956 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -43.877 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: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -405.548768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.548768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.548768 (E_RNA) where: Base-Base interactions energy: -252.689 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.249 local terms energy: -152.611248 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -37.028 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -377.768616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.768616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.768616 (E_RNA) where: Base-Base interactions energy: -232.962 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.539 local terms energy: -144.267388 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -34.533 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -331.674746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.674746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.674746 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -119.979 Base-Backbone interact. energy: 1.381 local terms energy: -136.714776 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -36.053 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -327.574889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574889 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.965 local terms energy: -133.204424 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -27.788 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -264.674433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.674433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.674433 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -82.203 Base-Backbone interact. energy: 0.026 local terms energy: -119.687726 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -17.219 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -257.122487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.122487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.122487 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.459 local terms energy: -108.817109 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -18.088 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -160.056019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.056019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.056019 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -47.638 Base-Backbone interact. energy: 1.916 local terms energy: -111.836263 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -5.421 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -143.859852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.859852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.859852 (E_RNA) where: Base-Base interactions energy: -45.547 where: short stacking energy: -41.887 Base-Backbone interact. energy: -1.476 local terms energy: -96.836929 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: 2.178 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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -124.134385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.134385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.134385 (E_RNA) where: Base-Base interactions energy: -37.467 where: short stacking energy: -33.217 Base-Backbone interact. energy: -0.299 local terms energy: -86.368169 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: 0.335 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -449.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.692139 (E_RNA) where: Base-Base interactions energy: -296.212 where: short stacking energy: -143.505 Base-Backbone interact. energy: -1.101 local terms energy: -152.378468 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -40.976 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -390.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.602772 (E_RNA) where: Base-Base interactions energy: -239.394 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.900 local terms energy: -150.308469 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -33.735 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -397.744062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.744062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.744062 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.497 local terms energy: -131.208058 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.136 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -376.723602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723602 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.468 local terms energy: -137.288850 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.255 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -310.709090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.709090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.709090 (E_RNA) where: Base-Base interactions energy: -186.539 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.473 local terms energy: -123.697686 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -28.374 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -275.521325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.521325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.521325 (E_RNA) where: Base-Base interactions energy: -152.335 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.167 local terms energy: -123.019710 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -16.625 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -275.581958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.581958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.581958 (E_RNA) where: Base-Base interactions energy: -157.481 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.292 local terms energy: -117.808783 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -26.096 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -147.707621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.707621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.707621 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -34.708 Base-Backbone interact. energy: -0.119 local terms energy: -98.689339 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: 0.984 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -139.301425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.301425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.301425 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -30.989 Base-Backbone interact. energy: -1.570 local terms energy: -83.633689 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -19.494 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -123.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.197052 (E_RNA) where: Base-Base interactions energy: -40.291 where: short stacking energy: -28.966 Base-Backbone interact. energy: -4.340 local terms energy: -78.565887 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: 7.933 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -443.057522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.057522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.057522 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -142.624 Base-Backbone interact. energy: -3.906 local terms energy: -145.464883 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -41.664 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: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -395.154002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.154002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.154002 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -129.173 Base-Backbone interact. energy: -1.236 local terms energy: -154.832013 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -39.390 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -392.072576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.072576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072576 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -134.394 Base-Backbone interact. energy: -1.532 local terms energy: -141.261379 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -36.719 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -398.820611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.820611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.820611 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.896 local terms energy: -141.642569 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.722 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -276.091547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.091547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.091547 (E_RNA) where: Base-Base interactions energy: -152.677 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.047 local terms energy: -123.367951 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -19.031 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -288.168873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.168873 (E_RNA) where: Base-Base interactions energy: -168.226 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.006 local terms energy: -119.936573 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.466 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -277.553352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.553352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.553352 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -87.654 Base-Backbone interact. energy: -2.046 local terms energy: -106.972728 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -23.212 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: 210 Temperature: 1.250000 Total energy: -153.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.973800 (E_RNA) where: Base-Base interactions energy: -65.366 where: short stacking energy: -47.022 Base-Backbone interact. energy: 0.201 local terms energy: -88.809565 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -4.350 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -139.541450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541450 (E_RNA) where: Base-Base interactions energy: -53.376 where: short stacking energy: -38.320 Base-Backbone interact. energy: -0.075 local terms energy: -86.090449 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: 4.422 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -135.365553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.365553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.365553 (E_RNA) where: Base-Base interactions energy: -46.363 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.340 local terms energy: -88.662211 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: 0.550 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -459.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296450 (E_RNA) where: Base-Base interactions energy: -305.751 where: short stacking energy: -145.734 Base-Backbone interact. energy: -2.428 local terms energy: -151.118028 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -41.256 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -374.701036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.701036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701036 (E_RNA) where: Base-Base interactions energy: -233.654 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.558 local terms energy: -140.488613 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -32.502 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -370.894110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.894110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.894110 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.730 local terms energy: -122.370817 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.688 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: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -308.900851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.900851 (E_RNA) where: Base-Base interactions energy: -169.993 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.981 local terms energy: -137.926634 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -26.847 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -349.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504067 (E_RNA) where: Base-Base interactions energy: -215.706 where: short stacking energy: -100.293 Base-Backbone interact. energy: 1.129 local terms energy: -134.926594 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.799 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -223.591503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.591503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.591503 (E_RNA) where: Base-Base interactions energy: -104.995 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.394 local terms energy: -118.202822 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.483 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: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -263.882377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.882377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.882377 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -79.737 Base-Backbone interact. energy: 0.311 local terms energy: -112.599583 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -12.961 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -152.593582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.593582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.593582 (E_RNA) where: Base-Base interactions energy: -59.842 where: short stacking energy: -47.230 Base-Backbone interact. energy: -0.607 local terms energy: -92.144671 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: 3.950 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -153.861368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.861368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.861368 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.851 local terms energy: -95.840514 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: 1.878 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -144.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.006273 (E_RNA) where: Base-Base interactions energy: -54.083 where: short stacking energy: -41.969 Base-Backbone interact. energy: -0.616 local terms energy: -89.307338 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -3.999 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -443.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.012183 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -141.301 Base-Backbone interact. energy: 6.234 local terms energy: -154.761449 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -40.904 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -384.066856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.066856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066856 (E_RNA) where: Base-Base interactions energy: -239.249 where: short stacking energy: -126.937 Base-Backbone interact. energy: -2.016 local terms energy: -142.802676 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -35.767 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -380.482226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.482226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.482226 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -134.179 Base-Backbone interact. energy: -1.331 local terms energy: -128.735533 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -28.461 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -305.012252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.012252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012252 (E_RNA) where: Base-Base interactions energy: -175.196 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.093 local terms energy: -129.722556 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -23.246 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -352.429403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.429403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.429403 (E_RNA) where: Base-Base interactions energy: -230.790 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.355 local terms energy: -121.284286 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -30.014 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -233.717484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717484 (E_RNA) where: Base-Base interactions energy: -120.416 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.412 local terms energy: -112.889571 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -17.346 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -255.633468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.633468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.633468 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -68.749 Base-Backbone interact. energy: -1.305 local terms energy: -117.664319 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -15.596 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -174.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.193247 (E_RNA) where: Base-Base interactions energy: -60.297 where: short stacking energy: -56.897 Base-Backbone interact. energy: 0.071 local terms energy: -113.967011 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -11.178 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -136.660732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.660732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.660732 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -42.768 Base-Backbone interact. energy: -0.268 local terms energy: -88.865600 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: 8.468 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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -144.987572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.987572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.987572 (E_RNA) where: Base-Base interactions energy: -61.975 where: short stacking energy: -37.594 Base-Backbone interact. energy: -0.227 local terms energy: -82.785668 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -2.144 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -456.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.363451 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -138.958 Base-Backbone interact. energy: 2.971 local terms energy: -159.933720 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -43.950 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -382.715340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.715340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.715340 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.083 local terms energy: -150.697800 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -31.506 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -367.495580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495580 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -116.993 Base-Backbone interact. energy: 0.338 local terms energy: -140.155766 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -32.763 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -344.902481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.902481 (E_RNA) where: Base-Base interactions energy: -214.547 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.527 local terms energy: -129.828735 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -27.938 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -330.221411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.221411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.221411 (E_RNA) where: Base-Base interactions energy: -197.712 where: short stacking energy: -101.326 Base-Backbone interact. energy: 0.062 local terms energy: -132.571384 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -29.242 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -283.629908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.629908 (E_RNA) where: Base-Base interactions energy: -161.141 where: short stacking energy: -91.808 Base-Backbone interact. energy: -1.468 local terms energy: -121.020398 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -22.491 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -267.689304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.689304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.689304 (E_RNA) where: Base-Base interactions energy: -157.042 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.907 local terms energy: -109.739738 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -21.791 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -183.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.945707 (E_RNA) where: Base-Base interactions energy: -88.756 where: short stacking energy: -67.733 Base-Backbone interact. energy: -2.048 local terms energy: -93.142084 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -6.632 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -137.195881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.195881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.195881 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.056 local terms energy: -87.592146 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -1.963 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -134.178155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.178155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.178155 (E_RNA) where: Base-Base interactions energy: -54.894 where: short stacking energy: -38.868 Base-Backbone interact. energy: 0.328 local terms energy: -79.611529 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -4.529 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -446.726614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.726614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.726614 (E_RNA) where: Base-Base interactions energy: -301.815 where: short stacking energy: -146.528 Base-Backbone interact. energy: 1.989 local terms energy: -146.900922 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -37.814 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -364.399536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399536 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.365 local terms energy: -144.533863 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -28.034 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -377.167227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.167227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.167227 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.274 local terms energy: -134.129168 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -33.996 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: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -346.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.584197 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.806 local terms energy: -129.621754 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -27.186 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -275.145725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.145725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.145725 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.530 local terms energy: -114.986140 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -21.502 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -306.988431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.988431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.988431 (E_RNA) where: Base-Base interactions energy: -175.808 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.832 local terms energy: -130.349042 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -23.359 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -235.532963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.532963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.532963 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -78.101 Base-Backbone interact. energy: 0.123 local terms energy: -101.985480 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -13.090 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -150.063892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.063892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.063892 (E_RNA) where: Base-Base interactions energy: -53.951 where: short stacking energy: -54.251 Base-Backbone interact. energy: 0.657 local terms energy: -96.769256 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -4.582 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -146.430850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.430850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.430850 (E_RNA) where: Base-Base interactions energy: -51.202 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.990 local terms energy: -94.239310 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -0.952 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -130.173811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.173811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.173811 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -43.029 Base-Backbone interact. energy: -0.634 local terms energy: -81.903009 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -4.041 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -448.074929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.074929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.074929 (E_RNA) where: Base-Base interactions energy: -297.506 where: short stacking energy: -133.287 Base-Backbone interact. energy: -1.280 local terms energy: -149.288974 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -39.230 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -368.787884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.787884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.787884 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -118.889 Base-Backbone interact. energy: -0.107 local terms energy: -142.620521 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -31.287 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -369.671002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.671002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.671002 (E_RNA) where: Base-Base interactions energy: -227.440 where: short stacking energy: -119.141 Base-Backbone interact. energy: -2.098 local terms energy: -140.132228 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -33.522 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: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -348.440275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.440275 (E_RNA) where: Base-Base interactions energy: -219.547 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.814 local terms energy: -128.079761 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -281.229029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.229029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.229029 (E_RNA) where: Base-Base interactions energy: -163.183 where: short stacking energy: -83.917 Base-Backbone interact. energy: 0.730 local terms energy: -118.775703 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -14.239 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -308.873981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.873981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.873981 (E_RNA) where: Base-Base interactions energy: -190.727 where: short stacking energy: -80.201 Base-Backbone interact. energy: -0.444 local terms energy: -117.702742 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -18.565 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -219.876456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.876456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.876456 (E_RNA) where: Base-Base interactions energy: -122.564 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.456 local terms energy: -96.855638 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -6.404 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -156.984215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.984215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.984215 (E_RNA) where: Base-Base interactions energy: -59.967 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.765 local terms energy: -96.252564 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -7.339 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -141.666117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.666117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.666117 (E_RNA) where: Base-Base interactions energy: -54.993 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.681 local terms energy: -85.992039 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -4.218 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -148.082886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.082886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.082886 (E_RNA) where: Base-Base interactions energy: -59.429 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.653 local terms energy: -88.001586 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -2.352 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -448.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.999795 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -133.608 Base-Backbone interact. energy: 1.156 local terms energy: -158.145373 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -40.601 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -372.264480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.264480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.264480 (E_RNA) where: Base-Base interactions energy: -220.917 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.953 local terms energy: -150.395197 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -39.218 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -396.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.562538 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -116.386 Base-Backbone interact. energy: -1.345 local terms energy: -148.594009 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -30.659 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -357.333327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.333327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.333327 (E_RNA) where: Base-Base interactions energy: -218.655 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.022 local terms energy: -138.656549 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -29.298 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -323.157805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.157805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.157805 (E_RNA) where: Base-Base interactions energy: -203.185 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.767 local terms energy: -119.205441 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -26.251 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -263.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.821270 (E_RNA) where: Base-Base interactions energy: -159.247 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.539 local terms energy: -104.035694 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -14.249 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -216.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.357728 (E_RNA) where: Base-Base interactions energy: -101.745 where: short stacking energy: -46.143 Base-Backbone interact. energy: -1.130 local terms energy: -113.482301 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -5.367 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -185.152328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.152328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.152328 (E_RNA) where: Base-Base interactions energy: -92.857 where: short stacking energy: -63.885 Base-Backbone interact. energy: 2.265 local terms energy: -94.560987 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -5.639 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -144.715452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.715452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.715452 (E_RNA) where: Base-Base interactions energy: -59.815 where: short stacking energy: -49.000 Base-Backbone interact. energy: -0.536 local terms energy: -84.364130 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: 1.360 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -126.645463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.645463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.645463 (E_RNA) where: Base-Base interactions energy: -45.669 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.065 local terms energy: -80.911784 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: 2.755 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -454.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.349564 (E_RNA) where: Base-Base interactions energy: -295.709 where: short stacking energy: -141.528 Base-Backbone interact. energy: -1.832 local terms energy: -156.807964 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.564 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -410.816758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.816758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.816758 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -121.757 Base-Backbone interact. energy: -1.432 local terms energy: -143.827560 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -33.683 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -358.648725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648725 (E_RNA) where: Base-Base interactions energy: -216.262 where: short stacking energy: -118.290 Base-Backbone interact. energy: 0.069 local terms energy: -142.455100 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -31.224 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -343.377782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.377782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.377782 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -95.080 Base-Backbone interact. energy: 0.688 local terms energy: -123.940108 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -26.456 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: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -327.258263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.258263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.258263 (E_RNA) where: Base-Base interactions energy: -206.211 where: short stacking energy: -112.352 Base-Backbone interact. energy: -0.992 local terms energy: -120.055570 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -29.535 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -243.707575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.707575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.707575 (E_RNA) where: Base-Base interactions energy: -128.138 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.303 local terms energy: -115.266267 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.846 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -251.586683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.586683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.586683 (E_RNA) where: Base-Base interactions energy: -139.665 where: short stacking energy: -79.618 Base-Backbone interact. energy: -0.280 local terms energy: -111.641980 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -16.438 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -165.824395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.824395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.824395 (E_RNA) where: Base-Base interactions energy: -76.599 where: short stacking energy: -58.329 Base-Backbone interact. energy: 0.166 local terms energy: -89.391717 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -5.519 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -142.582141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.582141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.582141 (E_RNA) where: Base-Base interactions energy: -46.114 where: short stacking energy: -43.707 Base-Backbone interact. energy: -0.478 local terms energy: -95.990402 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -9.365 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -130.046811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.046811 (E_RNA) where: Base-Base interactions energy: -43.309 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.128 local terms energy: -86.610299 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: 5.437 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -443.849564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.849564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.849564 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -136.579 Base-Backbone interact. energy: -2.012 local terms energy: -155.732184 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -38.755 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -399.342797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.342797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.342797 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.417 local terms energy: -146.067499 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -32.975 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -366.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.083539 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.163 local terms energy: -136.279187 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.187 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -337.168268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.168268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.168268 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -84.347 Base-Backbone interact. energy: -1.733 local terms energy: -123.676796 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -18.168 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -307.565089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.565089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.565089 (E_RNA) where: Base-Base interactions energy: -176.499 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.869 local terms energy: -130.197211 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -20.071 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -222.101481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.101481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101481 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.964 local terms energy: -90.754119 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -8.316 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: 218 Temperature: 1.200000 Total energy: -260.792591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.792591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.792591 (E_RNA) where: Base-Base interactions energy: -149.361 where: short stacking energy: -83.467 Base-Backbone interact. energy: -1.662 local terms energy: -109.769510 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -17.912 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -179.304504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.304504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.304504 (E_RNA) where: Base-Base interactions energy: -90.146 where: short stacking energy: -46.819 Base-Backbone interact. energy: -1.130 local terms energy: -88.029360 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -4.206 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -150.405113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.405113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.405113 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -31.615 Base-Backbone interact. energy: -0.514 local terms energy: -85.302463 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: 3.160 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -137.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.966661 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -45.455 Base-Backbone interact. energy: -2.296 local terms energy: -86.026530 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: 1.387 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -427.481815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.481815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.481815 (E_RNA) where: Base-Base interactions energy: -281.943 where: short stacking energy: -130.081 Base-Backbone interact. energy: -2.068 local terms energy: -143.471219 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -39.100 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: 219 Temperature: 0.950000 Total energy: -362.868092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868092 (E_RNA) where: Base-Base interactions energy: -219.372 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.181 local terms energy: -143.315568 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.499 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: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -366.798239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.798239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.798239 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -110.646 Base-Backbone interact. energy: 0.209 local terms energy: -122.254634 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -25.396 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -341.264106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.264106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.264106 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.100 local terms energy: -131.390633 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -29.186 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -361.973293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.973293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.973293 (E_RNA) where: Base-Base interactions energy: -226.011 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.090 local terms energy: -135.871807 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -30.808 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -279.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950945 (E_RNA) where: Base-Base interactions energy: -167.999 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.224 local terms energy: -111.728140 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -21.994 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -241.642646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.642646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642646 (E_RNA) where: Base-Base interactions energy: -123.526 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.522 local terms energy: -117.594646 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -11.224 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -163.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.762667 (E_RNA) where: Base-Base interactions energy: -64.652 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.157 local terms energy: -98.953968 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -5.971 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -145.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255831 (E_RNA) where: Base-Base interactions energy: -56.669 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.092 local terms energy: -88.494835 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -6.792 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -135.543081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.543081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.543081 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.125 local terms energy: -83.577129 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: 0.942 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -451.227075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.227075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.227075 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -135.614 Base-Backbone interact. energy: 1.199 local terms energy: -149.589538 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -39.272 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -365.320985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.320985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320985 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.032 local terms energy: -159.123352 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.224 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -340.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.224881 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.696 local terms energy: -132.979220 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -22.657 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -345.562083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.562083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.562083 (E_RNA) where: Base-Base interactions energy: -206.584 where: short stacking energy: -115.393 Base-Backbone interact. energy: -0.235 local terms energy: -138.742889 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -25.399 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -284.620692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.620692 (E_RNA) where: Base-Base interactions energy: -162.649 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.213 local terms energy: -121.758872 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -23.432 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -289.510032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.510032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.510032 (E_RNA) where: Base-Base interactions energy: -163.553 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.856 local terms energy: -125.100886 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -168.811149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.811149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.811149 (E_RNA) where: Base-Base interactions energy: -68.600 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.672 local terms energy: -99.539740 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -3.681 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -232.317906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.317906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.317906 (E_RNA) where: Base-Base interactions energy: -135.154 where: short stacking energy: -65.037 Base-Backbone interact. energy: -0.478 local terms energy: -96.686154 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -7.372 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -162.001457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.001457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.001457 (E_RNA) where: Base-Base interactions energy: -76.871 where: short stacking energy: -44.626 Base-Backbone interact. energy: 3.506 local terms energy: -88.636079 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: 2.380 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -131.409859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.409859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.409859 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -32.798 Base-Backbone interact. energy: -0.613 local terms energy: -93.283341 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -0.373 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -456.748232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.748232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.748232 (E_RNA) where: Base-Base interactions energy: -311.464 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.621 local terms energy: -144.663607 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.374 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -372.422017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.422017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.422017 (E_RNA) where: Base-Base interactions energy: -231.940 where: short stacking energy: -120.932 Base-Backbone interact. energy: 0.280 local terms energy: -140.762875 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -32.429 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -363.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.111651 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -120.078 Base-Backbone interact. energy: 0.054 local terms energy: -141.270638 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -36.437 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -356.361653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.361653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.361653 (E_RNA) where: Base-Base interactions energy: -220.578 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.568 local terms energy: -135.215787 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -33.900 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -290.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.543383 (E_RNA) where: Base-Base interactions energy: -165.295 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.348 local terms energy: -124.900523 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -23.736 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: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -302.079249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.079249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.079249 (E_RNA) where: Base-Base interactions energy: -187.016 where: short stacking energy: -88.883 Base-Backbone interact. energy: 0.305 local terms energy: -115.368260 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -19.821 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -162.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.064920 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -45.859 Base-Backbone interact. energy: -1.230 local terms energy: -99.223798 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.150 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -243.610351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.610351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.610351 (E_RNA) where: Base-Base interactions energy: -141.695 where: short stacking energy: -72.965 Base-Backbone interact. energy: 0.542 local terms energy: -102.457599 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -8.441 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -148.567980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.567980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.567980 (E_RNA) where: Base-Base interactions energy: -56.963 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.762 local terms energy: -90.842909 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -4.680 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -144.431625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.431625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.431625 (E_RNA) where: Base-Base interactions energy: -59.011 where: short stacking energy: -52.761 Base-Backbone interact. energy: -0.182 local terms energy: -85.238370 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -4.485 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -454.795769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.795769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.795769 (E_RNA) where: Base-Base interactions energy: -304.603 where: short stacking energy: -148.505 Base-Backbone interact. energy: -1.832 local terms energy: -148.360667 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -40.067 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -369.890619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.890619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.890619 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.643 local terms energy: -136.916928 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.080 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -362.298100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.298100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.298100 (E_RNA) where: Base-Base interactions energy: -218.515 where: short stacking energy: -110.513 Base-Backbone interact. energy: -1.169 local terms energy: -142.614383 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -32.813 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -351.856725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856725 (E_RNA) where: Base-Base interactions energy: -220.966 where: short stacking energy: -116.006 Base-Backbone interact. energy: -1.067 local terms energy: -129.823580 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -33.946 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -330.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.007816 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -94.912 Base-Backbone interact. energy: -1.114 local terms energy: -131.491269 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -27.844 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -292.368600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.368600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368600 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.201 local terms energy: -121.597735 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -25.998 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -260.389573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.389573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.389573 (E_RNA) where: Base-Base interactions energy: -156.003 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.255 local terms energy: -104.131822 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -13.667 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -155.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.383306 (E_RNA) where: Base-Base interactions energy: -69.247 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.105 local terms energy: -86.030597 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -5.921 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -138.926368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.926368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.926368 (E_RNA) where: Base-Base interactions energy: -55.377 where: short stacking energy: -54.196 Base-Backbone interact. energy: 0.146 local terms energy: -83.694602 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -11.488 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -135.840337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.840337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.840337 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.195 local terms energy: -93.660748 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 4.231 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -444.830902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.830902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.830902 (E_RNA) where: Base-Base interactions energy: -300.084 where: short stacking energy: -139.987 Base-Backbone interact. energy: -2.276 local terms energy: -142.470922 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.628 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -392.551427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.551427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.551427 (E_RNA) where: Base-Base interactions energy: -241.338 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.357 local terms energy: -150.856734 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -32.871 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -379.275072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.275072 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.827 local terms energy: -141.003978 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.637 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -322.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.857580 (E_RNA) where: Base-Base interactions energy: -193.479 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.074 local terms energy: -129.304824 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -26.003 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -327.050245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.050245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.050245 (E_RNA) where: Base-Base interactions energy: -201.518 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.624 local terms energy: -124.908060 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -25.780 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -277.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821919 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -94.981 Base-Backbone interact. energy: -0.292 local terms energy: -126.888610 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -25.061 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -282.376684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376684 (E_RNA) where: Base-Base interactions energy: -163.117 where: short stacking energy: -84.861 Base-Backbone interact. energy: -1.089 local terms energy: -118.170565 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -18.784 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -152.726633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.726633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.726633 (E_RNA) where: Base-Base interactions energy: -55.549 where: short stacking energy: -40.493 Base-Backbone interact. energy: -0.594 local terms energy: -96.582722 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -4.430 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -144.653581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.653581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.653581 (E_RNA) where: Base-Base interactions energy: -45.756 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.327 local terms energy: -98.571374 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -1.391 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -141.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.232733 (E_RNA) where: Base-Base interactions energy: -53.006 where: short stacking energy: -38.536 Base-Backbone interact. energy: -1.522 local terms energy: -86.704990 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: 2.626 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -463.350958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.350958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.350958 (E_RNA) where: Base-Base interactions energy: -315.782 where: short stacking energy: -148.126 Base-Backbone interact. energy: -1.221 local terms energy: -146.347937 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -43.022 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -365.870844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.870844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.870844 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.112 local terms energy: -139.769767 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -33.925 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: 224 Temperature: 1.000000 Total energy: -387.687403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.687403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.687403 (E_RNA) where: Base-Base interactions energy: -236.780 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.205 local terms energy: -150.702194 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.900 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -343.933692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.933692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.933692 (E_RNA) where: Base-Base interactions energy: -204.567 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.399 local terms energy: -138.968097 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -32.023 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -316.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.983955 (E_RNA) where: Base-Base interactions energy: -186.612 where: short stacking energy: -97.345 Base-Backbone interact. energy: -1.255 local terms energy: -129.116934 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -29.711 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -297.940922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.940922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940922 (E_RNA) where: Base-Base interactions energy: -168.406 where: short stacking energy: -74.603 Base-Backbone interact. energy: 0.367 local terms energy: -129.902505 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -20.602 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -249.258461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.258461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.258461 (E_RNA) where: Base-Base interactions energy: -155.127 where: short stacking energy: -78.520 Base-Backbone interact. energy: -1.234 local terms energy: -92.896991 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -13.117 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -155.591071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.591071 (E_RNA) where: Base-Base interactions energy: -64.349 where: short stacking energy: -49.841 Base-Backbone interact. energy: -0.485 local terms energy: -90.757509 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -5.658 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -158.995129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.995129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.995129 (E_RNA) where: Base-Base interactions energy: -73.818 where: short stacking energy: -46.873 Base-Backbone interact. energy: -0.756 local terms energy: -84.420742 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -6.626 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -127.197893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.197893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.197893 (E_RNA) where: Base-Base interactions energy: -49.015 where: short stacking energy: -40.489 Base-Backbone interact. energy: 0.779 local terms energy: -78.961996 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: 2.592 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -466.208380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.208380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.208380 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -144.963 Base-Backbone interact. energy: -1.757 local terms energy: -153.020402 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -43.485 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -400.853158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853158 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.517 local terms energy: -155.320339 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -36.240 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: 225 Temperature: 1.000000 Total energy: -377.852714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852714 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.313 local terms energy: -147.704879 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.166 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: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -352.253389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.253389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253389 (E_RNA) where: Base-Base interactions energy: -225.024 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.481 local terms energy: -126.748718 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -25.933 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -309.770636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.770636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.770636 (E_RNA) where: Base-Base interactions energy: -193.172 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.893 local terms energy: -115.706152 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -19.280 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -261.262739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.262739 (E_RNA) where: Base-Base interactions energy: -151.567 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.566 local terms energy: -109.130232 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -20.508 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -231.987643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.987643 (E_RNA) where: Base-Base interactions energy: -116.234 where: short stacking energy: -71.124 Base-Backbone interact. energy: 0.041 local terms energy: -115.793778 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -10.896 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -153.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.460373 (E_RNA) where: Base-Base interactions energy: -50.016 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.492 local terms energy: -102.953096 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: 1.970 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -170.297015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.297015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.297015 (E_RNA) where: Base-Base interactions energy: -65.130 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.962 local terms energy: -104.204467 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -10.433 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -129.729509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.729509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.729509 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -38.147 Base-Backbone interact. energy: -1.066 local terms energy: -88.484553 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -1.037 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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -458.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.369470 (E_RNA) where: Base-Base interactions energy: -302.892 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.309 local terms energy: -155.168423 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -40.306 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -400.373820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.373820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.373820 (E_RNA) where: Base-Base interactions energy: -268.011 where: short stacking energy: -129.958 Base-Backbone interact. energy: -1.877 local terms energy: -130.486183 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -35.129 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -365.057669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.057669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057669 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -115.859 Base-Backbone interact. energy: -0.134 local terms energy: -139.888811 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -30.396 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -329.890925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.890925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.890925 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -104.729 Base-Backbone interact. energy: -0.981 local terms energy: -132.274662 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -30.889 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -334.396797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.396797 (E_RNA) where: Base-Base interactions energy: -198.674 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.805 local terms energy: -134.918421 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -28.280 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -266.584998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.584998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.584998 (E_RNA) where: Base-Base interactions energy: -149.200 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.570 local terms energy: -116.814887 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -19.489 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -202.380980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.380980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.380980 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -70.079 Base-Backbone interact. energy: -1.573 local terms energy: -91.656501 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -9.365 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -146.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.888023 (E_RNA) where: Base-Base interactions energy: -55.825 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.444 local terms energy: -90.619252 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -0.982 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -147.815267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.815267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.815267 (E_RNA) where: Base-Base interactions energy: -74.912 where: short stacking energy: -63.843 Base-Backbone interact. energy: 1.439 local terms energy: -74.342293 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -7.137 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -142.946915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.946915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.946915 (E_RNA) where: Base-Base interactions energy: -43.062 where: short stacking energy: -39.214 Base-Backbone interact. energy: 0.757 local terms energy: -100.641158 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -5.836 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -455.681212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.681212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.681212 (E_RNA) where: Base-Base interactions energy: -299.734 where: short stacking energy: -141.814 Base-Backbone interact. energy: 0.301 local terms energy: -156.248608 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -41.668 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -395.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.696927 (E_RNA) where: Base-Base interactions energy: -267.441 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.269 local terms energy: -127.986803 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -35.360 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -365.618374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.618374 (E_RNA) where: Base-Base interactions energy: -222.929 where: short stacking energy: -131.100 Base-Backbone interact. energy: 0.577 local terms energy: -143.265958 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -37.302 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -343.590524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.590524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590524 (E_RNA) where: Base-Base interactions energy: -205.830 where: short stacking energy: -115.103 Base-Backbone interact. energy: 0.304 local terms energy: -138.065048 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -35.645 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -349.641901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641901 (E_RNA) where: Base-Base interactions energy: -207.673 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.652 local terms energy: -141.316468 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -31.801 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -279.322633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.322633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.322633 (E_RNA) where: Base-Base interactions energy: -159.595 where: short stacking energy: -92.352 Base-Backbone interact. energy: -0.224 local terms energy: -119.503713 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -18.194 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -157.882267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.882267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.882267 (E_RNA) where: Base-Base interactions energy: -58.003 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.318 local terms energy: -99.561186 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -12.105 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -150.693404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.693404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.693404 (E_RNA) where: Base-Base interactions energy: -50.296 where: short stacking energy: -40.134 Base-Backbone interact. energy: -1.260 local terms energy: -99.137473 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -2.855 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -142.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.709237 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.358 local terms energy: -90.974534 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -2.764 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: 227 Temperature: 1.350000 Total energy: -142.199342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.199342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.199342 (E_RNA) where: Base-Base interactions energy: -45.735 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.250 local terms energy: -96.214920 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -11.368 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -460.458534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.458534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458534 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -143.493 Base-Backbone interact. energy: -1.912 local terms energy: -154.509061 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -40.812 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -400.829211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.829211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.829211 (E_RNA) where: Base-Base interactions energy: -263.956 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.087 local terms energy: -136.786908 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -27.284 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -344.128395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.128395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.128395 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.127 local terms energy: -128.561899 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -30.099 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -354.448004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.448004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.448004 (E_RNA) where: Base-Base interactions energy: -210.499 where: short stacking energy: -117.146 Base-Backbone interact. energy: -0.361 local terms energy: -143.588034 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -30.981 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -335.310419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.310419 (E_RNA) where: Base-Base interactions energy: -196.574 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.469 local terms energy: -138.266862 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -26.875 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -258.031416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.031416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.031416 (E_RNA) where: Base-Base interactions energy: -148.068 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.409 local terms energy: -109.554676 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -13.223 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -156.664961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.664961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.664961 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -50.600 Base-Backbone interact. energy: -0.593 local terms energy: -98.223922 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -1.018 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -149.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.678690 (E_RNA) where: Base-Base interactions energy: -48.385 where: short stacking energy: -42.686 Base-Backbone interact. energy: 0.013 local terms energy: -101.306749 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -4.203 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -144.699777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.699777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.699777 (E_RNA) where: Base-Base interactions energy: -55.615 where: short stacking energy: -46.336 Base-Backbone interact. energy: 0.914 local terms energy: -89.998913 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -6.328 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: 228 Temperature: 1.350000 Total energy: -130.521343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.521343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.521343 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.230 local terms energy: -77.942859 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -2.815 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -455.677585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.677585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677585 (E_RNA) where: Base-Base interactions energy: -309.342 where: short stacking energy: -149.644 Base-Backbone interact. energy: 0.070 local terms energy: -146.405513 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -44.958 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -366.814840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.814840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.814840 (E_RNA) where: Base-Base interactions energy: -220.844 where: short stacking energy: -119.449 Base-Backbone interact. energy: -1.177 local terms energy: -144.793719 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -32.536 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -371.085924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.085924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.085924 (E_RNA) where: Base-Base interactions energy: -230.952 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.009 local terms energy: -140.125055 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -30.031 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -326.195483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.195483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.195483 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.040 local terms energy: -120.190038 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -25.585 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -315.524523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.524523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.524523 (E_RNA) where: Base-Base interactions energy: -189.479 where: short stacking energy: -118.197 Base-Backbone interact. energy: 0.186 local terms energy: -126.231073 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -31.686 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -300.302328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.302328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.302328 (E_RNA) where: Base-Base interactions energy: -185.471 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.148 local terms energy: -114.683527 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.829 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -177.897016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.897016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.897016 (E_RNA) where: Base-Base interactions energy: -71.253 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.409 local terms energy: -106.235146 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -17.300 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -171.908597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.908597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.908597 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.227 local terms energy: -106.096379 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -5.701 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -155.139170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.139170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.139170 (E_RNA) where: Base-Base interactions energy: -70.180 where: short stacking energy: -53.766 Base-Backbone interact. energy: 1.819 local terms energy: -86.778230 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -8.166 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: 229 Temperature: 1.350000 Total energy: -141.532664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.532664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.532664 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -57.367 Base-Backbone interact. energy: -1.006 local terms energy: -79.306166 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: 6.253 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -462.916474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.916474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.916474 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -145.114 Base-Backbone interact. energy: -1.206 local terms energy: -161.687720 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -43.618 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -406.665604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665604 (E_RNA) where: Base-Base interactions energy: -259.980 where: short stacking energy: -134.768 Base-Backbone interact. energy: -1.507 local terms energy: -145.178050 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -37.504 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -374.487076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487076 (E_RNA) where: Base-Base interactions energy: -237.842 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.389 local terms energy: -136.256590 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -32.034 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -334.107640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.107640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.107640 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.808 local terms energy: -114.270298 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -24.224 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -293.496727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.496727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.496727 (E_RNA) where: Base-Base interactions energy: -164.216 where: short stacking energy: -90.907 Base-Backbone interact. energy: -0.596 local terms energy: -128.685136 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -22.965 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -295.606391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.606391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.606391 (E_RNA) where: Base-Base interactions energy: -166.439 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.513 local terms energy: -128.654255 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -26.805 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -206.861795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.861795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.861795 (E_RNA) where: Base-Base interactions energy: -105.522 where: short stacking energy: -49.898 Base-Backbone interact. energy: 0.805 local terms energy: -102.144123 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -6.820 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -158.158577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.158577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.158577 (E_RNA) where: Base-Base interactions energy: -59.438 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.946 local terms energy: -97.774857 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: 0.783 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: 230 Temperature: 1.300000 Total energy: -138.536471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.536471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.536471 (E_RNA) where: Base-Base interactions energy: -52.128 where: short stacking energy: -38.434 Base-Backbone interact. energy: 1.052 local terms energy: -87.460295 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -2.461 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -154.521633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.521633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.521633 (E_RNA) where: Base-Base interactions energy: -73.792 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.312 local terms energy: -80.417943 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: 8.541 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -463.449688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.449688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.449688 (E_RNA) where: Base-Base interactions energy: -313.730 where: short stacking energy: -143.804 Base-Backbone interact. energy: 2.191 local terms energy: -151.910699 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -40.965 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: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -400.351102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351102 (E_RNA) where: Base-Base interactions energy: -246.960 where: short stacking energy: -135.785 Base-Backbone interact. energy: -1.904 local terms energy: -151.487512 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -41.995 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -391.620884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620884 (E_RNA) where: Base-Base interactions energy: -249.739 where: short stacking energy: -117.563 Base-Backbone interact. energy: -1.497 local terms energy: -140.384192 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -30.985 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -329.431063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.431063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431063 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.730 local terms energy: -140.771462 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -29.318 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -300.276564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.276564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.276564 (E_RNA) where: Base-Base interactions energy: -183.388 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.258 local terms energy: -116.630488 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -20.755 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -285.667010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.667010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.667010 (E_RNA) where: Base-Base interactions energy: -154.505 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.645 local terms energy: -130.517028 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -29.475 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -218.704911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.704911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.704911 (E_RNA) where: Base-Base interactions energy: -117.686 where: short stacking energy: -53.328 Base-Backbone interact. energy: 0.017 local terms energy: -101.036585 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -4.389 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -159.076952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.076952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.076952 (E_RNA) where: Base-Base interactions energy: -68.651 where: short stacking energy: -55.235 Base-Backbone interact. energy: -0.965 local terms energy: -89.461137 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -5.411 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -133.443204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.443204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.443204 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -42.925 Base-Backbone interact. energy: -1.222 local terms energy: -83.216344 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 4.808 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -128.285328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.285328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.285328 (E_RNA) where: Base-Base interactions energy: -31.791 where: short stacking energy: -31.991 Base-Backbone interact. energy: 0.131 local terms energy: -96.625705 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -0.346 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -453.777520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.777520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777520 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -123.989 Base-Backbone interact. energy: -1.563 local terms energy: -151.298189 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -35.816 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: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -381.027591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.027591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.027591 (E_RNA) where: Base-Base interactions energy: -229.624 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.004 local terms energy: -151.399538 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -38.561 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -400.147756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.147756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.147756 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -123.515 Base-Backbone interact. energy: -1.766 local terms energy: -149.285249 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -36.280 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -314.620529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.620529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.620529 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.645 local terms energy: -133.534328 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -25.915 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -283.725355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.725355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.725355 (E_RNA) where: Base-Base interactions energy: -150.425 where: short stacking energy: -78.567 Base-Backbone interact. energy: -1.259 local terms energy: -132.041481 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -18.668 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: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -295.648397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.648397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.648397 (E_RNA) where: Base-Base interactions energy: -180.934 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.047 local terms energy: -114.666617 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -25.134 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -156.225497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.225497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.225497 (E_RNA) where: Base-Base interactions energy: -61.689 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.550 local terms energy: -93.986728 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -7.930 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: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -215.485013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.485013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.485013 (E_RNA) where: Base-Base interactions energy: -105.875 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.148 local terms energy: -109.462728 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -15.506 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -141.564455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.564455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.564455 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -48.396 Base-Backbone interact. energy: -0.181 local terms energy: -88.809156 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 1.041 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -127.026123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.026123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.026123 (E_RNA) where: Base-Base interactions energy: -38.564 where: short stacking energy: -34.798 Base-Backbone interact. energy: 1.746 local terms energy: -90.208452 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 2.380 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -450.725723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.725723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.725723 (E_RNA) where: Base-Base interactions energy: -299.757 where: short stacking energy: -135.411 Base-Backbone interact. energy: -3.263 local terms energy: -147.705942 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -38.204 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -405.596685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.596685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.596685 (E_RNA) where: Base-Base interactions energy: -272.992 where: short stacking energy: -130.236 Base-Backbone interact. energy: 0.099 local terms energy: -132.703986 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -36.207 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -372.144638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.144638 (E_RNA) where: Base-Base interactions energy: -229.380 where: short stacking energy: -128.090 Base-Backbone interact. energy: 0.804 local terms energy: -143.568984 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -38.632 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -301.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.542417 (E_RNA) where: Base-Base interactions energy: -178.081 where: short stacking energy: -91.545 Base-Backbone interact. energy: 0.590 local terms energy: -124.051630 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -24.995 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -318.757564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757564 (E_RNA) where: Base-Base interactions energy: -174.721 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.900 local terms energy: -143.136188 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -19.983 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: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -268.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.425197 (E_RNA) where: Base-Base interactions energy: -159.700 where: short stacking energy: -88.759 Base-Backbone interact. energy: -1.380 local terms energy: -107.344310 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -17.906 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -187.128749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.128749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.128749 (E_RNA) where: Base-Base interactions energy: -103.480 where: short stacking energy: -71.307 Base-Backbone interact. energy: 3.619 local terms energy: -87.267654 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -10.861 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -162.941120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.941120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.941120 (E_RNA) where: Base-Base interactions energy: -63.949 where: short stacking energy: -57.786 Base-Backbone interact. energy: -0.496 local terms energy: -98.495984 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -4.368 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -152.753407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.753407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.753407 (E_RNA) where: Base-Base interactions energy: -52.004 where: short stacking energy: -50.021 Base-Backbone interact. energy: 0.553 local terms energy: -101.302946 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -3.145 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -144.470385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.470385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.470385 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -44.495 Base-Backbone interact. energy: 0.246 local terms energy: -87.054665 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -1.641 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -450.947347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.947347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.947347 (E_RNA) where: Base-Base interactions energy: -295.812 where: short stacking energy: -146.091 Base-Backbone interact. energy: -1.637 local terms energy: -153.497958 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -42.301 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -404.391922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.391922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.391922 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.076 local terms energy: -145.940458 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.256 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: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -362.247117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247117 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -123.831 Base-Backbone interact. energy: -1.537 local terms energy: -131.133976 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -36.822 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -326.389322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.389322 (E_RNA) where: Base-Base interactions energy: -181.446 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.048 local terms energy: -144.895318 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -30.131 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -294.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.840010 (E_RNA) where: Base-Base interactions energy: -166.851 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.056 local terms energy: -127.933023 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -23.648 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: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -255.290724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.290724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.290724 (E_RNA) where: Base-Base interactions energy: -145.070 where: short stacking energy: -77.951 Base-Backbone interact. energy: 0.328 local terms energy: -110.549072 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -15.057 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -180.838141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.838141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.838141 (E_RNA) where: Base-Base interactions energy: -82.939 where: short stacking energy: -62.571 Base-Backbone interact. energy: 0.247 local terms energy: -98.146568 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -6.077 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -165.584844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.584844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.584844 (E_RNA) where: Base-Base interactions energy: -68.859 where: short stacking energy: -46.233 Base-Backbone interact. energy: -2.139 local terms energy: -94.586496 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -17.818 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -153.252701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.252701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.252701 (E_RNA) where: Base-Base interactions energy: -58.931 where: short stacking energy: -49.278 Base-Backbone interact. energy: 0.119 local terms energy: -94.440344 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -5.391 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -146.497583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.497583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.497583 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -40.974 Base-Backbone interact. energy: -0.622 local terms energy: -89.985242 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: 3.659 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: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -463.570276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.570276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.570276 (E_RNA) where: Base-Base interactions energy: -306.778 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.947 local terms energy: -155.845701 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -46.700 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: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -397.619225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.619225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.619225 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.532 local terms energy: -145.154768 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -38.293 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: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -359.007654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.007654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.007654 (E_RNA) where: Base-Base interactions energy: -219.016 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.122 local terms energy: -139.869396 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -33.818 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -315.634649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.634649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.634649 (E_RNA) where: Base-Base interactions energy: -185.714 where: short stacking energy: -93.839 Base-Backbone interact. energy: -1.623 local terms energy: -128.298245 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -22.567 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -306.877295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.877295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.877295 (E_RNA) where: Base-Base interactions energy: -185.044 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.222 local terms energy: -121.611253 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.272 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -266.484516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.484516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.484516 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.290 local terms energy: -115.717044 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -15.614 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -165.844498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.844498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.844498 (E_RNA) where: Base-Base interactions energy: -67.954 where: short stacking energy: -52.296 Base-Backbone interact. energy: -1.982 local terms energy: -95.908412 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -0.227 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -160.621356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621356 (E_RNA) where: Base-Base interactions energy: -64.876 where: short stacking energy: -63.745 Base-Backbone interact. energy: -0.280 local terms energy: -95.465196 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -4.799 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -152.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.567764 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.700 local terms energy: -91.696656 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -6.809 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -130.677630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.677630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.677630 (E_RNA) where: Base-Base interactions energy: -47.795 where: short stacking energy: -28.463 Base-Backbone interact. energy: 0.397 local terms energy: -83.279959 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: 1.868 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: 236 Temperature: 0.900000 Total energy: -456.226279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.226279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.226279 (E_RNA) where: Base-Base interactions energy: -298.484 where: short stacking energy: -142.039 Base-Backbone interact. energy: 0.392 local terms energy: -158.134680 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.086 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -405.600505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.600505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.600505 (E_RNA) where: Base-Base interactions energy: -252.729 where: short stacking energy: -111.897 Base-Backbone interact. energy: -0.134 local terms energy: -152.737190 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -37.685 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -343.480712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.480712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.480712 (E_RNA) where: Base-Base interactions energy: -205.208 where: short stacking energy: -115.856 Base-Backbone interact. energy: -1.281 local terms energy: -136.991426 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -23.357 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -321.234463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.234463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234463 (E_RNA) where: Base-Base interactions energy: -193.970 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.002 local terms energy: -127.262681 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -30.460 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: 236 Temperature: 1.100000 Total energy: -300.546297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.546297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.546297 (E_RNA) where: Base-Base interactions energy: -177.277 where: short stacking energy: -95.443 Base-Backbone interact. energy: -0.044 local terms energy: -123.225130 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -13.301 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -286.095074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.095074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.095074 (E_RNA) where: Base-Base interactions energy: -157.718 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.216 local terms energy: -128.161231 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -21.918 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -157.991208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.991208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.991208 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -60.306 Base-Backbone interact. energy: 1.450 local terms energy: -91.014661 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: 0.874 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: 236 Temperature: 1.250000 Total energy: -167.436013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.436013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.436013 (E_RNA) where: Base-Base interactions energy: -63.099 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.137 local terms energy: -104.199934 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -13.163 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: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -166.478459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.478459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.478459 (E_RNA) where: Base-Base interactions energy: -73.092 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.249 local terms energy: -93.137823 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -6.035 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -143.873203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.873203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.873203 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.358 local terms energy: -85.984100 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: 2.968 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -446.703360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.703360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703360 (E_RNA) where: Base-Base interactions energy: -298.893 where: short stacking energy: -128.311 Base-Backbone interact. energy: -3.649 local terms energy: -144.161673 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.146 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: 237 Temperature: 0.950000 Total energy: -420.222384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.222384 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.996 local terms energy: -139.516077 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -43.550 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -351.453444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.453444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.453444 (E_RNA) where: Base-Base interactions energy: -209.346 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.827 local terms energy: -141.280398 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -33.450 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -328.876984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.876984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.876984 (E_RNA) where: Base-Base interactions energy: -191.103 where: short stacking energy: -104.315 Base-Backbone interact. energy: -2.079 local terms energy: -135.695177 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.777 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -307.752133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.752133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.752133 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.457 local terms energy: -120.961925 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -22.941 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -258.092078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.092078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.092078 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -84.461 Base-Backbone interact. energy: 0.308 local terms energy: -107.119488 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -160.019583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.019583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.019583 (E_RNA) where: Base-Base interactions energy: -59.679 where: short stacking energy: -48.007 Base-Backbone interact. energy: -0.980 local terms energy: -99.360918 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -0.908 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -162.222585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.222585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.222585 (E_RNA) where: Base-Base interactions energy: -61.836 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.093 local terms energy: -100.292975 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -12.267 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -150.700799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.700799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.700799 (E_RNA) where: Base-Base interactions energy: -61.066 where: short stacking energy: -43.513 Base-Backbone interact. energy: -1.331 local terms energy: -88.304390 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -6.248 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -133.339270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.339270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.339270 (E_RNA) where: Base-Base interactions energy: -55.458 where: short stacking energy: -37.362 Base-Backbone interact. energy: 0.223 local terms energy: -78.103959 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: 3.422 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -439.701654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.701654 (E_RNA) where: Base-Base interactions energy: -290.871 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.758 local terms energy: -148.072208 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.079 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -406.549080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.549080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.549080 (E_RNA) where: Base-Base interactions energy: -262.847 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.428 local terms energy: -143.274195 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -35.101 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -341.973115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.973115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.973115 (E_RNA) where: Base-Base interactions energy: -210.798 where: short stacking energy: -123.570 Base-Backbone interact. energy: -1.094 local terms energy: -130.081127 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -28.831 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -329.119187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.119187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119187 (E_RNA) where: Base-Base interactions energy: -191.815 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.023 local terms energy: -137.281083 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -32.525 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -328.664856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.664856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.664856 (E_RNA) where: Base-Base interactions energy: -201.418 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.413 local terms energy: -126.833189 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -20.698 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -258.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.401468 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.301 local terms energy: -99.408789 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -16.552 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -185.840777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.840777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.840777 (E_RNA) where: Base-Base interactions energy: -78.819 where: short stacking energy: -69.107 Base-Backbone interact. energy: 1.196 local terms energy: -108.217689 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -6.113 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -144.468940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.468940 (E_RNA) where: Base-Base interactions energy: -61.991 where: short stacking energy: -41.921 Base-Backbone interact. energy: -1.408 local terms energy: -81.070191 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: 2.040 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -142.455133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.455133 (E_RNA) where: Base-Base interactions energy: -61.528 where: short stacking energy: -47.701 Base-Backbone interact. energy: -0.888 local terms energy: -80.039828 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: 4.192 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -141.794616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.794616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.794616 (E_RNA) where: Base-Base interactions energy: -46.628 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.383 local terms energy: -94.783062 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: 4.704 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -443.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.353491 (E_RNA) where: Base-Base interactions energy: -289.569 where: short stacking energy: -136.695 Base-Backbone interact. energy: -1.339 local terms energy: -152.445738 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -41.798 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -405.870455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.870455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.870455 (E_RNA) where: Base-Base interactions energy: -258.857 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.076 local terms energy: -146.937645 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.830 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -348.481406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.481406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.481406 (E_RNA) where: Base-Base interactions energy: -214.327 where: short stacking energy: -111.605 Base-Backbone interact. energy: -0.644 local terms energy: -133.510620 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -31.069 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -372.291386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.291386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.291386 (E_RNA) where: Base-Base interactions energy: -218.893 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.490 local terms energy: -152.908807 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -43.241 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -329.672860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.672860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.672860 (E_RNA) where: Base-Base interactions energy: -193.337 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.141 local terms energy: -136.195407 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -26.744 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -238.752273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752273 (E_RNA) where: Base-Base interactions energy: -140.478 where: short stacking energy: -81.061 Base-Backbone interact. energy: 0.569 local terms energy: -98.843457 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -10.423 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -159.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.075128 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -59.500 Base-Backbone interact. energy: -1.319 local terms energy: -97.763686 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -6.530 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: 239 Temperature: 1.250000 Total energy: -148.250830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.250830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.250830 (E_RNA) where: Base-Base interactions energy: -51.477 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.731 local terms energy: -96.041950 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -0.756 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -139.621507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.621507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.621507 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -37.004 Base-Backbone interact. energy: -0.070 local terms energy: -96.439733 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: 3.407 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -135.501285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.501285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.501285 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -42.201 Base-Backbone interact. energy: -0.224 local terms energy: -90.346523 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -3.062 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -458.109287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.109287 (E_RNA) where: Base-Base interactions energy: -300.121 where: short stacking energy: -150.646 Base-Backbone interact. energy: -1.655 local terms energy: -156.333255 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -45.532 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -401.674332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.674332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.674332 (E_RNA) where: Base-Base interactions energy: -250.684 where: short stacking energy: -131.472 Base-Backbone interact. energy: 0.094 local terms energy: -151.083712 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -37.574 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -384.543195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543195 (E_RNA) where: Base-Base interactions energy: -238.975 where: short stacking energy: -129.979 Base-Backbone interact. energy: 0.454 local terms energy: -146.022318 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -37.201 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -346.288198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.288198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.288198 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.537 local terms energy: -134.869913 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -29.435 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -295.677429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.677429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.677429 (E_RNA) where: Base-Base interactions energy: -161.955 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.336 local terms energy: -133.386374 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -24.445 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -250.321427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.321427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.321427 (E_RNA) where: Base-Base interactions energy: -139.205 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.283 local terms energy: -110.833036 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -12.480 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: 240 Temperature: 1.200000 Total energy: -188.202997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.202997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.202997 (E_RNA) where: Base-Base interactions energy: -78.930 where: short stacking energy: -74.413 Base-Backbone interact. energy: -0.047 local terms energy: -109.225903 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -11.423 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -140.058560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.058560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.058560 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.636 local terms energy: -85.241336 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -3.444 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -140.977247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.977247 (E_RNA) where: Base-Base interactions energy: -48.050 where: short stacking energy: -48.050 Base-Backbone interact. energy: 1.004 local terms energy: -93.930752 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -7.120 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -145.817295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.817295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.817295 (E_RNA) where: Base-Base interactions energy: -62.239 where: short stacking energy: -52.949 Base-Backbone interact. energy: -0.151 local terms energy: -83.426735 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -2.475 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -456.196790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.196790 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -140.260 Base-Backbone interact. energy: -3.508 local terms energy: -148.034912 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -41.552 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: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -404.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.232696 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -125.551 Base-Backbone interact. energy: 0.098 local terms energy: -142.791178 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -34.542 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -366.440060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.440060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.440060 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.783 local terms energy: -150.243615 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -35.823 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -317.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.845369 (E_RNA) where: Base-Base interactions energy: -186.185 where: short stacking energy: -95.245 Base-Backbone interact. energy: -1.075 local terms energy: -130.585448 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -21.741 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -293.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.406635 (E_RNA) where: Base-Base interactions energy: -161.836 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.839 local terms energy: -130.732082 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -24.299 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -276.349933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.349933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.349933 (E_RNA) where: Base-Base interactions energy: -163.764 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.322 local terms energy: -112.263915 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -15.411 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -170.896455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.896455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.896455 (E_RNA) where: Base-Base interactions energy: -74.578 where: short stacking energy: -53.312 Base-Backbone interact. energy: 0.850 local terms energy: -97.168256 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -1.262 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -152.829199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.829199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.829199 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -61.482 Base-Backbone interact. energy: 0.129 local terms energy: -84.017748 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -1.155 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -144.048578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.048578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.048578 (E_RNA) where: Base-Base interactions energy: -50.683 where: short stacking energy: -49.015 Base-Backbone interact. energy: 0.328 local terms energy: -93.693026 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -1.298 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -135.949100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.949100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.949100 (E_RNA) where: Base-Base interactions energy: -45.218 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.212 local terms energy: -90.519687 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -4.093 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -462.124497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.124497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.124497 (E_RNA) where: Base-Base interactions energy: -300.597 where: short stacking energy: -146.482 Base-Backbone interact. energy: -2.714 local terms energy: -158.812628 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -41.179 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -378.946199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.946199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.946199 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.041 local terms energy: -141.747698 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.007 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -366.580927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.580927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.580927 (E_RNA) where: Base-Base interactions energy: -224.468 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.452 local terms energy: -141.661198 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.418 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -335.805359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.805359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.805359 (E_RNA) where: Base-Base interactions energy: -195.585 where: short stacking energy: -103.792 Base-Backbone interact. energy: -0.048 local terms energy: -140.172538 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -27.321 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -349.938397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938397 (E_RNA) where: Base-Base interactions energy: -227.681 where: short stacking energy: -105.195 Base-Backbone interact. energy: -0.473 local terms energy: -121.784383 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -24.208 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: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -264.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.681983 (E_RNA) where: Base-Base interactions energy: -150.766 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.057 local terms energy: -113.859795 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -25.285 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -209.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948937 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -74.545 Base-Backbone interact. energy: 1.045 local terms energy: -106.553346 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.887 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -161.706454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.706454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.706454 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -44.600 Base-Backbone interact. energy: 0.420 local terms energy: -116.818796 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -6.474 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -144.994965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.994965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.994965 (E_RNA) where: Base-Base interactions energy: -55.054 where: short stacking energy: -50.236 Base-Backbone interact. energy: -0.219 local terms energy: -89.722098 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -3.959 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -133.765952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.765952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.765952 (E_RNA) where: Base-Base interactions energy: -62.093 where: short stacking energy: -33.252 Base-Backbone interact. energy: 3.975 local terms energy: -75.648125 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -2.024 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -462.049993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.049993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.049993 (E_RNA) where: Base-Base interactions energy: -299.578 where: short stacking energy: -148.570 Base-Backbone interact. energy: -2.338 local terms energy: -160.133411 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -44.377 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -369.546862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.546862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546862 (E_RNA) where: Base-Base interactions energy: -216.189 where: short stacking energy: -127.375 Base-Backbone interact. energy: -0.728 local terms energy: -152.630067 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.219 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: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -391.091136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091136 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.544 local terms energy: -134.286299 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -36.625 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -359.166975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.166975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.166975 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -104.925 Base-Backbone interact. energy: -1.062 local terms energy: -131.090773 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -28.188 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -329.906386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.906386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.906386 (E_RNA) where: Base-Base interactions energy: -213.117 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.693 local terms energy: -116.096448 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -29.425 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -234.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098278 (E_RNA) where: Base-Base interactions energy: -119.662 where: short stacking energy: -68.696 Base-Backbone interact. energy: 1.350 local terms energy: -115.786095 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -12.784 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -249.234039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234039 (E_RNA) where: Base-Base interactions energy: -129.598 where: short stacking energy: -76.342 Base-Backbone interact. energy: -0.232 local terms energy: -119.404563 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -17.698 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -153.487893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.487893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.487893 (E_RNA) where: Base-Base interactions energy: -62.391 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.345 local terms energy: -90.752640 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -9.088 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -139.170980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.170980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.170980 (E_RNA) where: Base-Base interactions energy: -53.192 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.505 local terms energy: -85.473825 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -147.161358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.161358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.161358 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -41.103 Base-Backbone interact. energy: -0.539 local terms energy: -79.313497 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: 1.778 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -455.746520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.746520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.746520 (E_RNA) where: Base-Base interactions energy: -288.795 where: short stacking energy: -139.320 Base-Backbone interact. energy: 0.649 local terms energy: -167.601148 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.565 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -358.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881919 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.107 local terms energy: -145.125124 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -37.722 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -407.579415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.579415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.579415 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.049 local terms energy: -144.239497 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -42.028 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -348.826879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.826879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.826879 (E_RNA) where: Base-Base interactions energy: -219.315 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.935 local terms energy: -128.577352 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -27.322 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -270.467001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.467001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.467001 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.700 local terms energy: -125.662012 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -24.252 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -310.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.747161 (E_RNA) where: Base-Base interactions energy: -190.538 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.492 local terms energy: -119.716536 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -27.824 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: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -244.842012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.842012 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.802 local terms energy: -94.286194 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -15.053 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -169.500976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.500976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.500976 (E_RNA) where: Base-Base interactions energy: -79.939 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.680 local terms energy: -88.881614 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: 0.314 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -132.537917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.537917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.537917 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -34.706 Base-Backbone interact. energy: -0.335 local terms energy: -83.810941 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: 0.279 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -135.685880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.685880 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -45.046 Base-Backbone interact. energy: -0.393 local terms energy: -83.988520 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: 1.947 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: 245 Temperature: 0.900000 Total energy: -459.163035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.163035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.163035 (E_RNA) where: Base-Base interactions energy: -308.401 where: short stacking energy: -141.020 Base-Backbone interact. energy: -1.103 local terms energy: -149.658482 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -42.951 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -396.502071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.502071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502071 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.122 local terms energy: -145.551200 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -34.655 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -348.559802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.559802 (E_RNA) where: Base-Base interactions energy: -203.130 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.145 local terms energy: -145.284748 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.931 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -361.066048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.066048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.066048 (E_RNA) where: Base-Base interactions energy: -217.892 where: short stacking energy: -113.026 Base-Backbone interact. energy: -1.057 local terms energy: -142.116591 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -28.122 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -205.757545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.757545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.757545 (E_RNA) where: Base-Base interactions energy: -99.025 where: short stacking energy: -71.199 Base-Backbone interact. energy: -1.305 local terms energy: -105.427253 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -9.249 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -301.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.151622 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.335 local terms energy: -124.223367 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -25.851 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -254.613331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613331 (E_RNA) where: Base-Base interactions energy: -148.815 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.608 local terms energy: -105.189889 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -9.999 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -164.533154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.533154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.533154 (E_RNA) where: Base-Base interactions energy: -65.317 where: short stacking energy: -57.641 Base-Backbone interact. energy: -0.963 local terms energy: -98.252272 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -11.700 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: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -138.049810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.049810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.049810 (E_RNA) where: Base-Base interactions energy: -58.847 where: short stacking energy: -47.157 Base-Backbone interact. energy: 5.464 local terms energy: -84.666787 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: 1.335 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -124.213324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.213324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.213324 (E_RNA) where: Base-Base interactions energy: -42.253 where: short stacking energy: -36.263 Base-Backbone interact. energy: 2.346 local terms energy: -84.305467 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -4.262 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -461.804592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804592 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -132.455 Base-Backbone interact. energy: -1.699 local terms energy: -144.361703 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -42.762 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -399.976716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.976716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.976716 (E_RNA) where: Base-Base interactions energy: -260.931 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.429 local terms energy: -138.616368 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -38.373 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -355.589887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.589887 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -114.178 Base-Backbone interact. energy: -1.591 local terms energy: -123.562131 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -22.581 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -341.390506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.390506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.390506 (E_RNA) where: Base-Base interactions energy: -205.433 where: short stacking energy: -110.604 Base-Backbone interact. energy: -0.114 local terms energy: -135.844317 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -33.716 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -318.807132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.807132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.807132 (E_RNA) where: Base-Base interactions energy: -198.840 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.280 local terms energy: -119.687242 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -23.526 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -203.420418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.420418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.420418 (E_RNA) where: Base-Base interactions energy: -102.189 where: short stacking energy: -60.616 Base-Backbone interact. energy: -1.047 local terms energy: -100.184299 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -8.797 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: 246 Temperature: 1.200000 Total energy: -250.559640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.559640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559640 (E_RNA) where: Base-Base interactions energy: -141.665 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.018 local terms energy: -108.876845 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -4.416 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -150.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060783 (E_RNA) where: Base-Base interactions energy: -59.825 where: short stacking energy: -56.286 Base-Backbone interact. energy: -0.461 local terms energy: -89.774776 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -12.349 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -141.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.973404 (E_RNA) where: Base-Base interactions energy: -54.996 where: short stacking energy: -42.779 Base-Backbone interact. energy: -0.639 local terms energy: -86.338324 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -0.869 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -130.897813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.897813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.897813 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -34.053 Base-Backbone interact. energy: -1.008 local terms energy: -87.865343 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -0.965 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -465.324767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.324767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324767 (E_RNA) where: Base-Base interactions energy: -312.241 where: short stacking energy: -143.922 Base-Backbone interact. energy: 0.888 local terms energy: -153.971689 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -42.538 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -361.462182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.462182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.462182 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -106.301 Base-Backbone interact. energy: -1.557 local terms energy: -135.596848 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -27.163 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -401.152023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.152023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.152023 (E_RNA) where: Base-Base interactions energy: -253.033 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.364 local terms energy: -147.754919 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -38.238 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -373.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.569637 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.571 local terms energy: -140.068346 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -34.306 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -325.708352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.708352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.708352 (E_RNA) where: Base-Base interactions energy: -190.798 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.673 local terms energy: -134.237592 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.140 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -261.566068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.566068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.566068 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -89.448 Base-Backbone interact. energy: 0.827 local terms energy: -109.829615 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -15.431 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -169.640369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.640369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.640369 (E_RNA) where: Base-Base interactions energy: -77.889 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.760 local terms energy: -90.990660 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -9.363 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -213.473834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.473834 (E_RNA) where: Base-Base interactions energy: -111.606 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.837 local terms energy: -101.031015 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -7.479 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -146.059365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.059365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.059365 (E_RNA) where: Base-Base interactions energy: -56.516 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.316 local terms energy: -89.227957 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -2.211 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -139.446720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.446720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.446720 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.810 local terms energy: -92.278184 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: 3.764 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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -471.302847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.302847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.302847 (E_RNA) where: Base-Base interactions energy: -309.570 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.717 local terms energy: -161.016789 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -45.870 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -375.112956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.112956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.112956 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -124.278 Base-Backbone interact. energy: -1.505 local terms energy: -140.730933 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -36.203 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -366.113431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.113431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.113431 (E_RNA) where: Base-Base interactions energy: -236.014 where: short stacking energy: -117.548 Base-Backbone interact. energy: -0.750 local terms energy: -129.349178 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -26.581 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -382.930651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.930651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.930651 (E_RNA) where: Base-Base interactions energy: -245.083 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.110 local terms energy: -137.737618 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -38.127 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: 248 Temperature: 1.100000 Total energy: -314.610489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.610489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.610489 (E_RNA) where: Base-Base interactions energy: -181.948 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.520 local terms energy: -132.142750 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -28.763 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -293.353645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.353645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.353645 (E_RNA) where: Base-Base interactions energy: -169.879 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.105 local terms energy: -123.369910 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -25.466 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -207.141274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141274 (E_RNA) where: Base-Base interactions energy: -98.677 where: short stacking energy: -67.010 Base-Backbone interact. energy: -0.633 local terms energy: -107.831740 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -11.168 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -158.596342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.596342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.596342 (E_RNA) where: Base-Base interactions energy: -67.957 where: short stacking energy: -53.227 Base-Backbone interact. energy: 0.095 local terms energy: -90.734202 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -1.595 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -138.074488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.074488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.074488 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.134 local terms energy: -81.392759 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: 4.414 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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -139.437977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.437977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.437977 (E_RNA) where: Base-Base interactions energy: -52.930 where: short stacking energy: -47.217 Base-Backbone interact. energy: -1.191 local terms energy: -85.316880 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -6.242 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -453.855934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.855934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855934 (E_RNA) where: Base-Base interactions energy: -306.482 where: short stacking energy: -142.855 Base-Backbone interact. energy: -1.369 local terms energy: -146.005256 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.961 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -369.633963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.633963 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -109.093 Base-Backbone interact. energy: 0.592 local terms energy: -128.169911 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -26.141 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -377.571796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.571796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.571796 (E_RNA) where: Base-Base interactions energy: -244.476 where: short stacking energy: -121.136 Base-Backbone interact. energy: -1.403 local terms energy: -131.692810 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.628 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -364.088699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.088699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.088699 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -102.933 Base-Backbone interact. energy: 0.442 local terms energy: -130.225756 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -27.222 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -314.686166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.686166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.686166 (E_RNA) where: Base-Base interactions energy: -179.924 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.453 local terms energy: -134.308962 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -30.897 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: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -262.727020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.727020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.727020 (E_RNA) where: Base-Base interactions energy: -146.437 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.783 local terms energy: -115.506400 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -21.252 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -218.960400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.960400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960400 (E_RNA) where: Base-Base interactions energy: -124.118 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.074 local terms energy: -94.768475 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: 0.346 tors. eta vs tors. theta energy: -15.955 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -148.636378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.636378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.636378 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -39.214 Base-Backbone interact. energy: 0.985 local terms energy: -103.335972 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -5.481 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -145.067459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.067459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.067459 (E_RNA) where: Base-Base interactions energy: -45.519 where: short stacking energy: -42.899 Base-Backbone interact. energy: -1.301 local terms energy: -98.247248 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -4.213 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -131.010135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.010135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.010135 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -39.381 Base-Backbone interact. energy: -0.179 local terms energy: -85.098257 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -2.240 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -448.146290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.146290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.146290 (E_RNA) where: Base-Base interactions energy: -284.233 where: short stacking energy: -134.903 Base-Backbone interact. energy: -2.232 local terms energy: -161.681285 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -41.506 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -375.450492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.450492 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.515 local terms energy: -138.704927 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -33.686 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -364.965525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.965525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.965525 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -126.599 Base-Backbone interact. energy: -0.820 local terms energy: -128.786474 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -30.397 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -385.319570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.319570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.319570 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -106.147 Base-Backbone interact. energy: -2.158 local terms energy: -145.259725 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -30.329 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -279.776244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.776244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.776244 (E_RNA) where: Base-Base interactions energy: -148.400 where: short stacking energy: -89.722 Base-Backbone interact. energy: -0.228 local terms energy: -131.148289 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -20.484 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -298.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.473406 (E_RNA) where: Base-Base interactions energy: -181.667 where: short stacking energy: -90.648 Base-Backbone interact. energy: 0.939 local terms energy: -117.745609 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -18.197 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -218.699696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.699696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.699696 (E_RNA) where: Base-Base interactions energy: -123.416 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.476 local terms energy: -94.807744 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -7.640 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: 250 Temperature: 1.250000 Total energy: -170.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.359250 (E_RNA) where: Base-Base interactions energy: -77.519 where: short stacking energy: -48.480 Base-Backbone interact. energy: 1.148 local terms energy: -93.987470 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -157.229692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.229692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.229692 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -39.687 Base-Backbone interact. energy: -1.897 local terms energy: -111.969376 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -9.663 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -126.910881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.910881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.910881 (E_RNA) where: Base-Base interactions energy: -35.288 where: short stacking energy: -28.097 Base-Backbone interact. energy: -0.136 local terms energy: -91.487592 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: 10.015 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -452.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.049110 (E_RNA) where: Base-Base interactions energy: -296.145 where: short stacking energy: -146.795 Base-Backbone interact. energy: -1.261 local terms energy: -154.642649 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.134 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -372.103241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.103241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.103241 (E_RNA) where: Base-Base interactions energy: -219.240 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.213 local terms energy: -152.650110 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -33.049 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -367.919736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.919736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.919736 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -110.991 Base-Backbone interact. energy: 1.112 local terms energy: -140.464766 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -29.377 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -380.612024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612024 (E_RNA) where: Base-Base interactions energy: -248.751 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.617 local terms energy: -131.244269 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -34.652 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -304.997624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.997624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.997624 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -111.162 Base-Backbone interact. energy: 2.521 local terms energy: -136.652651 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -23.909 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: 251 Temperature: 1.150000 Total energy: -281.724256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724256 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -101.130 Base-Backbone interact. energy: -0.095 local terms energy: -122.299079 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -23.270 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: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -227.852470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.852470 (E_RNA) where: Base-Base interactions energy: -117.191 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.005 local terms energy: -110.656140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -5.282 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -152.167887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.167887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.167887 (E_RNA) where: Base-Base interactions energy: -55.289 where: short stacking energy: -51.379 Base-Backbone interact. energy: 0.514 local terms energy: -97.393061 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -8.699 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -139.788283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.788283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.788283 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.397 local terms energy: -91.237145 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -9.784 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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -142.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.532216 (E_RNA) where: Base-Base interactions energy: -46.168 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.416 local terms energy: -95.947933 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -2.411 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -457.559360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559360 (E_RNA) where: Base-Base interactions energy: -293.408 where: short stacking energy: -146.639 Base-Backbone interact. energy: -1.866 local terms energy: -162.285990 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -42.432 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -356.507784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.507784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.507784 (E_RNA) where: Base-Base interactions energy: -218.440 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.288 local terms energy: -137.779994 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.702 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: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -371.214390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.214390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.214390 (E_RNA) where: Base-Base interactions energy: -231.141 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.556 local terms energy: -139.517166 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -29.581 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -354.418462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.418462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418462 (E_RNA) where: Base-Base interactions energy: -216.451 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.077 local terms energy: -137.890109 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -33.291 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -290.904106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.904106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.904106 (E_RNA) where: Base-Base interactions energy: -155.997 where: short stacking energy: -91.185 Base-Backbone interact. energy: -0.304 local terms energy: -134.602995 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -32.597 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -288.667056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667056 (E_RNA) where: Base-Base interactions energy: -177.831 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.402 local terms energy: -110.434079 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -19.494 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -242.896629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.896629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.896629 (E_RNA) where: Base-Base interactions energy: -125.767 where: short stacking energy: -88.190 Base-Backbone interact. energy: 0.872 local terms energy: -118.002141 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -21.209 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -178.322948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.322948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322948 (E_RNA) where: Base-Base interactions energy: -86.873 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.448 local terms energy: -91.001932 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: 0.728 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -139.992110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.992110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.992110 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -33.515 Base-Backbone interact. energy: 2.347 local terms energy: -69.108126 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: 5.505 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -134.454170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.454170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.454170 (E_RNA) where: Base-Base interactions energy: -45.462 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.262 local terms energy: -88.730716 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -1.457 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -453.430591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.430591 (E_RNA) where: Base-Base interactions energy: -300.669 where: short stacking energy: -136.101 Base-Backbone interact. energy: -1.209 local terms energy: -151.551918 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -41.175 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -395.729133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.729133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.729133 (E_RNA) where: Base-Base interactions energy: -258.344 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.094 local terms energy: -137.291093 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -35.475 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -349.988289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.988289 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -106.284 Base-Backbone interact. energy: -2.877 local terms energy: -132.006341 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -31.498 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -362.616954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.616954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.616954 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.451 local terms energy: -141.100668 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.099 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -286.970289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970289 (E_RNA) where: Base-Base interactions energy: -167.525 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.358 local terms energy: -119.087311 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -18.906 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -270.228324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.228324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.228324 (E_RNA) where: Base-Base interactions energy: -137.629 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.189 local terms energy: -132.410407 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -26.202 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -295.387127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.387127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.387127 (E_RNA) where: Base-Base interactions energy: -170.119 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.749 local terms energy: -124.518249 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -25.169 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -154.769036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.769036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.769036 (E_RNA) where: Base-Base interactions energy: -51.245 where: short stacking energy: -49.756 Base-Backbone interact. energy: 0.374 local terms energy: -103.898903 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.400 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -151.735864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.735864 (E_RNA) where: Base-Base interactions energy: -56.186 where: short stacking energy: -56.186 Base-Backbone interact. energy: -0.191 local terms energy: -95.359231 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -5.926 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -128.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.066422 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -39.411 Base-Backbone interact. energy: -0.762 local terms energy: -81.413960 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: 1.379 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -457.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.795948 (E_RNA) where: Base-Base interactions energy: -302.683 where: short stacking energy: -142.669 Base-Backbone interact. energy: 0.115 local terms energy: -155.228485 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -40.513 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -386.645710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645710 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.342 local terms energy: -135.491995 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -31.656 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -360.604721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.604721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.604721 (E_RNA) where: Base-Base interactions energy: -215.651 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.894 local terms energy: -144.059841 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -29.664 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -362.888032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.888032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.888032 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -122.841 Base-Backbone interact. energy: -0.682 local terms energy: -140.730280 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -32.088 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -290.143304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.143304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.143304 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -85.618 Base-Backbone interact. energy: 0.151 local terms energy: -124.290201 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -14.773 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -251.685073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.685073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.685073 (E_RNA) where: Base-Base interactions energy: -136.917 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.353 local terms energy: -114.415124 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -17.581 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -262.443686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.443686 (E_RNA) where: Base-Base interactions energy: -148.425 where: short stacking energy: -70.635 Base-Backbone interact. energy: -0.842 local terms energy: -113.177054 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.501 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -169.415167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.415167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.415167 (E_RNA) where: Base-Base interactions energy: -80.888 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.313 local terms energy: -88.214261 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -6.971 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -150.651876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.651876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.651876 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.852 local terms energy: -86.624280 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -5.881 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: 254 Temperature: 1.350000 Total energy: -134.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.550987 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -46.263 Base-Backbone interact. energy: 1.702 local terms energy: -85.818957 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: 4.204 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -467.761799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.761799 (E_RNA) where: Base-Base interactions energy: -303.318 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.674 local terms energy: -163.770015 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -45.890 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -395.578525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.578525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.578525 (E_RNA) where: Base-Base interactions energy: -254.751 where: short stacking energy: -111.503 Base-Backbone interact. energy: -0.638 local terms energy: -140.189926 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -30.118 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -347.730147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.730147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.730147 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.258 local terms energy: -126.785760 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -22.869 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -347.162080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.162080 (E_RNA) where: Base-Base interactions energy: -215.049 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.606 local terms energy: -131.506858 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -25.299 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -296.574705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.574705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.574705 (E_RNA) where: Base-Base interactions energy: -168.362 where: short stacking energy: -89.981 Base-Backbone interact. energy: 0.295 local terms energy: -128.508045 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -20.165 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -270.178348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.178348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.178348 (E_RNA) where: Base-Base interactions energy: -159.452 where: short stacking energy: -78.552 Base-Backbone interact. energy: 1.014 local terms energy: -111.739941 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -17.955 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -231.498019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.498019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.498019 (E_RNA) where: Base-Base interactions energy: -126.212 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.209 local terms energy: -105.076895 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -11.930 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -149.908013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.908013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.908013 (E_RNA) where: Base-Base interactions energy: -48.324 where: short stacking energy: -37.895 Base-Backbone interact. energy: -1.240 local terms energy: -100.344673 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -6.199 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -137.788318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.788318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.788318 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -34.366 Base-Backbone interact. energy: -1.216 local terms energy: -93.777775 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -2.156 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: 255 Temperature: 1.350000 Total energy: -139.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.756903 (E_RNA) where: Base-Base interactions energy: -47.851 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.274 local terms energy: -91.631329 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: 0.464 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -464.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.335460 (E_RNA) where: Base-Base interactions energy: -301.058 where: short stacking energy: -148.032 Base-Backbone interact. energy: -1.840 local terms energy: -161.437788 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.092 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -363.989254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.989254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989254 (E_RNA) where: Base-Base interactions energy: -229.718 where: short stacking energy: -105.829 Base-Backbone interact. energy: 1.049 local terms energy: -135.319931 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -24.049 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -364.995308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995308 (E_RNA) where: Base-Base interactions energy: -226.996 where: short stacking energy: -121.585 Base-Backbone interact. energy: 0.055 local terms energy: -138.053471 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -29.566 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -357.219654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.219654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219654 (E_RNA) where: Base-Base interactions energy: -228.807 where: short stacking energy: -111.279 Base-Backbone interact. energy: -1.372 local terms energy: -127.040663 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -30.882 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -282.565665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.565665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.565665 (E_RNA) where: Base-Base interactions energy: -166.897 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.537 local terms energy: -115.131664 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -19.387 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -270.999811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.999811 (E_RNA) where: Base-Base interactions energy: -157.335 where: short stacking energy: -81.891 Base-Backbone interact. energy: -1.380 local terms energy: -112.284683 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -15.970 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: 256 Temperature: 1.200000 Total energy: -228.004456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.004456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.004456 (E_RNA) where: Base-Base interactions energy: -119.986 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.426 local terms energy: -107.591759 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -13.178 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: 256 Temperature: 1.250000 Total energy: -160.055507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.055507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.055507 (E_RNA) where: Base-Base interactions energy: -49.723 where: short stacking energy: -44.089 Base-Backbone interact. energy: 0.438 local terms energy: -110.769744 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -4.612 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -140.169842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.169842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.169842 (E_RNA) where: Base-Base interactions energy: -55.491 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.251 local terms energy: -84.427941 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -2.279 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -143.133657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.133657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.133657 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.162 local terms energy: -82.603112 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -3.385 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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -454.514784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.514784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.514784 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.538 local terms energy: -151.491080 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -41.738 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -392.005734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.005734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.005734 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.251 local terms energy: -151.621107 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -35.373 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -359.484776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.484776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.484776 (E_RNA) where: Base-Base interactions energy: -231.000 where: short stacking energy: -107.975 Base-Backbone interact. energy: -1.266 local terms energy: -127.219288 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -25.636 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -340.665017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.665017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.665017 (E_RNA) where: Base-Base interactions energy: -211.236 where: short stacking energy: -100.043 Base-Backbone interact. energy: 2.924 local terms energy: -132.353393 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -21.321 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -290.627962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.627962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.627962 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.190 local terms energy: -114.279670 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -20.206 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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -279.844928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.844928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.844928 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -88.508 Base-Backbone interact. energy: -1.876 local terms energy: -121.519073 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -19.538 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: 257 Temperature: 1.200000 Total energy: -219.917897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.917897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.917897 (E_RNA) where: Base-Base interactions energy: -112.671 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.187 local terms energy: -107.059641 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -19.320 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: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -172.635229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.635229 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.189 local terms energy: -108.383411 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -14.061 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -135.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.702578 (E_RNA) where: Base-Base interactions energy: -41.568 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.546 local terms energy: -93.588554 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -3.716 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -145.001325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.001325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.001325 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -50.903 Base-Backbone interact. energy: -0.045 local terms energy: -91.260554 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -2.749 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -455.718287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.718287 (E_RNA) where: Base-Base interactions energy: -306.227 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.121 local terms energy: -149.370958 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -39.333 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -392.978507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978507 (E_RNA) where: Base-Base interactions energy: -249.796 where: short stacking energy: -107.625 Base-Backbone interact. energy: -2.033 local terms energy: -141.150021 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.449 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -353.838976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.838976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.838976 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -112.402 Base-Backbone interact. energy: -0.537 local terms energy: -130.872600 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -29.027 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -329.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.186740 (E_RNA) where: Base-Base interactions energy: -199.163 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.531 local terms energy: -129.492450 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -25.644 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -298.684969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.684969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.684969 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -97.685 Base-Backbone interact. energy: -2.021 local terms energy: -130.244945 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -28.604 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -265.361411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.361411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.361411 (E_RNA) where: Base-Base interactions energy: -153.815 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.575 local terms energy: -110.971464 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -17.344 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -230.375858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.375858 (E_RNA) where: Base-Base interactions energy: -121.005 where: short stacking energy: -69.921 Base-Backbone interact. energy: -1.157 local terms energy: -108.213570 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -14.417 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -150.358770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.358770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.358770 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -36.359 Base-Backbone interact. energy: 0.079 local terms energy: -81.327788 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -1.069 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -160.186918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.186918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.186918 (E_RNA) where: Base-Base interactions energy: -63.007 where: short stacking energy: -46.665 Base-Backbone interact. energy: -0.479 local terms energy: -96.700802 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -5.513 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -135.183872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.183872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.183872 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -40.742 Base-Backbone interact. energy: -1.375 local terms energy: -85.971606 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -11.752 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -466.174292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.174292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.174292 (E_RNA) where: Base-Base interactions energy: -305.612 where: short stacking energy: -154.456 Base-Backbone interact. energy: -1.416 local terms energy: -159.146057 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.021 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -423.783662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.783662 (E_RNA) where: Base-Base interactions energy: -279.823 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.243 local terms energy: -143.717372 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_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: 259 Temperature: 1.000000 Total energy: -367.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.770880 (E_RNA) where: Base-Base interactions energy: -223.136 where: short stacking energy: -107.476 Base-Backbone interact. energy: 1.292 local terms energy: -145.927057 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -31.558 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -341.549940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.549940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.549940 (E_RNA) where: Base-Base interactions energy: -208.123 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.296 local terms energy: -133.131850 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -33.056 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: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -284.209324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.209324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.209324 (E_RNA) where: Base-Base interactions energy: -168.734 where: short stacking energy: -97.839 Base-Backbone interact. energy: 0.510 local terms energy: -115.985636 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -24.025 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: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -249.480525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.480525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.480525 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.937 local terms energy: -101.204424 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -9.206 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -232.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.505736 (E_RNA) where: Base-Base interactions energy: -129.717 where: short stacking energy: -76.055 Base-Backbone interact. energy: -1.369 local terms energy: -101.419630 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -13.955 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -174.751827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.751827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.751827 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -54.648 Base-Backbone interact. energy: -0.583 local terms energy: -95.220400 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -3.431 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -149.559013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.559013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.559013 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -53.570 Base-Backbone interact. energy: 1.558 local terms energy: -97.546924 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -5.940 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -142.492335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.492335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.492335 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.193 local terms energy: -95.483888 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -8.450 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -467.551830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551830 (E_RNA) where: Base-Base interactions energy: -312.044 where: short stacking energy: -144.965 Base-Backbone interact. energy: -1.124 local terms energy: -154.384031 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -16.183 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -397.226993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.226993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.226993 (E_RNA) where: Base-Base interactions energy: -244.047 where: short stacking energy: -116.909 Base-Backbone interact. energy: -1.220 local terms energy: -151.960256 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -35.311 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -386.462301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.462301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.462301 (E_RNA) where: Base-Base interactions energy: -243.976 where: short stacking energy: -117.790 Base-Backbone interact. energy: -1.201 local terms energy: -141.285560 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -33.088 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -351.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749599 (E_RNA) where: Base-Base interactions energy: -215.225 where: short stacking energy: -107.463 Base-Backbone interact. energy: -2.186 local terms energy: -134.337884 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -23.189 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -309.882471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.882471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.882471 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.219 local terms energy: -119.629458 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -25.656 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -284.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.725835 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.238 local terms energy: -123.414114 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -19.009 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -264.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121439 (E_RNA) where: Base-Base interactions energy: -149.551 where: short stacking energy: -83.173 Base-Backbone interact. energy: 3.251 local terms energy: -117.821715 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -12.641 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: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -170.925290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.925290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.925290 (E_RNA) where: Base-Base interactions energy: -76.663 where: short stacking energy: -45.174 Base-Backbone interact. energy: -1.502 local terms energy: -92.760076 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -5.944 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -142.595993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.595993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.595993 (E_RNA) where: Base-Base interactions energy: -54.681 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.609 local terms energy: -87.305676 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: 3.887 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -145.327746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.327746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.327746 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -49.769 Base-Backbone interact. energy: -0.318 local terms energy: -92.964000 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 1.231 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -480.528743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.528743 (E_RNA) where: Base-Base interactions energy: -322.226 where: short stacking energy: -147.412 Base-Backbone interact. energy: -1.941 local terms energy: -156.361130 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.223 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -393.775082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.775082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.775082 (E_RNA) where: Base-Base interactions energy: -243.167 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.855 local terms energy: -149.752957 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -31.041 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -409.605122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.605122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605122 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.332 local terms energy: -152.639213 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -37.609 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -355.466593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.466593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.466593 (E_RNA) where: Base-Base interactions energy: -225.734 where: short stacking energy: -106.703 Base-Backbone interact. energy: -2.425 local terms energy: -127.307142 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -23.833 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -271.307790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.307790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.307790 (E_RNA) where: Base-Base interactions energy: -147.644 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.102 local terms energy: -123.561499 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -20.929 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -259.392539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.392539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.392539 (E_RNA) where: Base-Base interactions energy: -135.239 where: short stacking energy: -78.779 Base-Backbone interact. energy: -1.257 local terms energy: -122.896975 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -26.431 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -271.204233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.204233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.204233 (E_RNA) where: Base-Base interactions energy: -172.620 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.314 local terms energy: -98.270836 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -15.685 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -162.394412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.394412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.394412 (E_RNA) where: Base-Base interactions energy: -55.737 where: short stacking energy: -48.769 Base-Backbone interact. energy: 1.061 local terms energy: -107.718199 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -8.667 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -141.757309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.757309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.757309 (E_RNA) where: Base-Base interactions energy: -45.131 where: short stacking energy: -34.543 Base-Backbone interact. energy: 0.051 local terms energy: -96.677453 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.575 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -132.945171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.945171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945171 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.717 local terms energy: -86.767408 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: 0.876 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -464.419610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.419610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419610 (E_RNA) where: Base-Base interactions energy: -305.853 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.682 local terms energy: -157.884659 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.426 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: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -407.865316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.865316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.865316 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.812 local terms energy: -146.603716 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -42.681 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -397.119773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119773 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -117.985 Base-Backbone interact. energy: 1.671 local terms energy: -154.243224 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.286 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -377.998391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.998391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998391 (E_RNA) where: Base-Base interactions energy: -237.732 where: short stacking energy: -112.762 Base-Backbone interact. energy: -1.746 local terms energy: -138.520491 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -29.890 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: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -289.354226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.354226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.354226 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.137 local terms energy: -123.675069 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -20.753 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -269.376402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.376402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.376402 (E_RNA) where: Base-Base interactions energy: -145.611 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.508 local terms energy: -123.257428 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -21.764 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: 262 Temperature: 1.200000 Total energy: -283.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.512351 (E_RNA) where: Base-Base interactions energy: -175.686 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.472 local terms energy: -107.353573 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -21.649 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -199.188077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.188077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.188077 (E_RNA) where: Base-Base interactions energy: -99.397 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.122 local terms energy: -99.669072 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -14.122 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -144.993790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.993790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.993790 (E_RNA) where: Base-Base interactions energy: -55.799 where: short stacking energy: -49.657 Base-Backbone interact. energy: -0.418 local terms energy: -88.776920 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: 1.453 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -145.953928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.953928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.953928 (E_RNA) where: Base-Base interactions energy: -75.952 where: short stacking energy: -52.131 Base-Backbone interact. energy: 2.597 local terms energy: -72.598852 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: 7.506 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: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -461.857643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.857643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.857643 (E_RNA) where: Base-Base interactions energy: -296.900 where: short stacking energy: -149.578 Base-Backbone interact. energy: 0.744 local terms energy: -165.701281 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.523 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -416.199147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.199147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.199147 (E_RNA) where: Base-Base interactions energy: -260.465 where: short stacking energy: -141.499 Base-Backbone interact. energy: -1.332 local terms energy: -154.401367 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.908 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -374.467344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.467344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.467344 (E_RNA) where: Base-Base interactions energy: -238.410 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.573 local terms energy: -135.484110 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -25.861 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -347.037106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.037106 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.208 local terms energy: -120.073093 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -24.157 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -296.409433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.409433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.409433 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.657 local terms energy: -112.012927 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.285 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -272.301052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.301052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.301052 (E_RNA) where: Base-Base interactions energy: -150.867 where: short stacking energy: -88.696 Base-Backbone interact. energy: 0.486 local terms energy: -121.920037 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -20.202 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -246.056075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.056075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.056075 (E_RNA) where: Base-Base interactions energy: -145.901 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.455 local terms energy: -99.700145 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.184 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -224.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.776542 (E_RNA) where: Base-Base interactions energy: -132.740 where: short stacking energy: -83.595 Base-Backbone interact. energy: 0.161 local terms energy: -92.197496 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -15.040 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -163.978167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.978167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.978167 (E_RNA) where: Base-Base interactions energy: -67.860 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.224 local terms energy: -95.893758 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -3.173 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -150.097627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.097627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.097627 (E_RNA) where: Base-Base interactions energy: -58.102 where: short stacking energy: -52.584 Base-Backbone interact. energy: 0.928 local terms energy: -92.923168 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -6.022 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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -476.426354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426354 (E_RNA) where: Base-Base interactions energy: -314.452 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.342 local terms energy: -161.631915 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -48.620 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -404.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.086698 (E_RNA) where: Base-Base interactions energy: -242.568 where: short stacking energy: -135.691 Base-Backbone interact. energy: -1.930 local terms energy: -159.589200 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -40.107 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -387.903832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.903832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.903832 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -129.967 Base-Backbone interact. energy: -0.203 local terms energy: -132.851053 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -34.646 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: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -356.541713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.541713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.541713 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -108.655 Base-Backbone interact. energy: -1.065 local terms energy: -118.279953 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -20.931 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -289.665891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.665891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.665891 (E_RNA) where: Base-Base interactions energy: -162.907 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.260 local terms energy: -126.498605 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -19.905 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -270.564401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.564401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.564401 (E_RNA) where: Base-Base interactions energy: -168.191 where: short stacking energy: -71.954 Base-Backbone interact. energy: -1.182 local terms energy: -101.191150 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -13.691 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -225.156020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.156020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.156020 (E_RNA) where: Base-Base interactions energy: -125.053 where: short stacking energy: -64.039 Base-Backbone interact. energy: -1.771 local terms energy: -98.331928 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -2.885 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -180.299930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.299930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.299930 (E_RNA) where: Base-Base interactions energy: -94.263 where: short stacking energy: -47.766 Base-Backbone interact. energy: -1.249 local terms energy: -84.788192 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: 2.072 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: 264 Temperature: 1.300000 Total energy: -135.597532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.597532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.597532 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -34.467 Base-Backbone interact. energy: -2.007 local terms energy: -96.260530 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -1.809 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -136.338627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.338627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.338627 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.474 local terms energy: -95.165505 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: 2.332 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -463.547111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.547111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.547111 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.147 local terms energy: -156.914731 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.901 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -411.987456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.987456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.987456 (E_RNA) where: Base-Base interactions energy: -258.538 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.289 local terms energy: -153.160531 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -39.147 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -377.734314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.734314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734314 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -124.195 Base-Backbone interact. energy: -1.298 local terms energy: -136.101222 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -30.617 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -295.373302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.373302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.373302 (E_RNA) where: Base-Base interactions energy: -170.654 where: short stacking energy: -98.517 Base-Backbone interact. energy: -0.673 local terms energy: -124.046571 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -14.141 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -313.617018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.617018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.617018 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -94.764 Base-Backbone interact. energy: -1.014 local terms energy: -135.864126 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -22.209 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -278.707861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.707861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.707861 (E_RNA) where: Base-Base interactions energy: -164.823 where: short stacking energy: -87.838 Base-Backbone interact. energy: -0.477 local terms energy: -113.408249 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -18.400 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -172.334571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.334571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.334571 (E_RNA) where: Base-Base interactions energy: -61.253 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.439 local terms energy: -110.642172 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.016 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -154.371825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.371825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.371825 (E_RNA) where: Base-Base interactions energy: -64.572 where: short stacking energy: -54.248 Base-Backbone interact. energy: 0.522 local terms energy: -90.322018 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -149.368875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.368875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.368875 (E_RNA) where: Base-Base interactions energy: -59.390 where: short stacking energy: -52.002 Base-Backbone interact. energy: 0.144 local terms energy: -90.123474 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -2.731 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -148.124851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.124851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.124851 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -44.137 Base-Backbone interact. energy: -1.460 local terms energy: -98.687388 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -16.245 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -457.502617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.502617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.502617 (E_RNA) where: Base-Base interactions energy: -301.019 where: short stacking energy: -147.870 Base-Backbone interact. energy: -1.924 local terms energy: -154.559664 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -43.413 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -391.014037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.014037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014037 (E_RNA) where: Base-Base interactions energy: -260.666 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.914 local terms energy: -129.434583 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.593 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -361.293159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.293159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.293159 (E_RNA) where: Base-Base interactions energy: -228.090 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.013 local terms energy: -133.190246 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -37.776 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: 266 Temperature: 1.050000 Total energy: -308.734974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.734974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.734974 (E_RNA) where: Base-Base interactions energy: -171.207 where: short stacking energy: -108.112 Base-Backbone interact. energy: 2.056 local terms energy: -139.583535 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.053 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: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -320.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.149126 (E_RNA) where: Base-Base interactions energy: -189.126 where: short stacking energy: -108.859 Base-Backbone interact. energy: 0.240 local terms energy: -131.262412 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -25.524 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -259.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.232595 (E_RNA) where: Base-Base interactions energy: -151.111 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.424 local terms energy: -107.696798 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -17.099 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -183.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.155075 (E_RNA) where: Base-Base interactions energy: -89.523 where: short stacking energy: -71.996 Base-Backbone interact. energy: -0.972 local terms energy: -92.660967 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -9.369 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -139.128167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.128167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.128167 (E_RNA) where: Base-Base interactions energy: -60.479 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.060 local terms energy: -78.589218 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: 0.158 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -139.150452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.150452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.150452 (E_RNA) where: Base-Base interactions energy: -45.516 where: short stacking energy: -39.210 Base-Backbone interact. energy: -1.771 local terms energy: -91.862759 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: 3.602 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -142.192244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192244 (E_RNA) where: Base-Base interactions energy: -56.165 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.235 local terms energy: -85.793097 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -8.861 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -464.959440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959440 (E_RNA) where: Base-Base interactions energy: -311.289 where: short stacking energy: -145.584 Base-Backbone interact. energy: -1.711 local terms energy: -151.959591 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -44.887 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -387.183316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.183316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183316 (E_RNA) where: Base-Base interactions energy: -242.548 where: short stacking energy: -119.903 Base-Backbone interact. energy: -0.041 local terms energy: -144.594164 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -33.214 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -394.027241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.027241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.027241 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.268 local terms energy: -155.197331 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -35.001 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -347.239781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.239781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.239781 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -109.601 Base-Backbone interact. energy: -1.013 local terms energy: -140.157601 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.876 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -285.727322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.727322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.727322 (E_RNA) where: Base-Base interactions energy: -167.480 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.940 local terms energy: -117.307140 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.566 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -266.308759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.308759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.308759 (E_RNA) where: Base-Base interactions energy: -145.501 where: short stacking energy: -78.531 Base-Backbone interact. energy: 1.119 local terms energy: -121.927256 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.335 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -163.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.601787 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -48.448 Base-Backbone interact. energy: 2.367 local terms energy: -96.786250 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: 0.669 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -144.128337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.128337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.128337 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -46.463 Base-Backbone interact. energy: -1.504 local terms energy: -93.929884 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -5.471 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -158.656672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.656672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.656672 (E_RNA) where: Base-Base interactions energy: -61.061 where: short stacking energy: -51.226 Base-Backbone interact. energy: 0.028 local terms energy: -97.623326 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -6.321 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -136.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.982515 (E_RNA) where: Base-Base interactions energy: -54.564 where: short stacking energy: -44.772 Base-Backbone interact. energy: 0.549 local terms energy: -82.967496 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -0.228 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: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -469.434081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434081 (E_RNA) where: Base-Base interactions energy: -312.862 where: short stacking energy: -154.996 Base-Backbone interact. energy: -2.124 local terms energy: -154.447721 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -44.152 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -383.557868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.557868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.557868 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.900 local terms energy: -142.254417 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -33.945 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: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -368.144604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.144604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.144604 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -116.161 Base-Backbone interact. energy: -1.445 local terms energy: -141.277589 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -29.091 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -346.576977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.576977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.576977 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -105.541 Base-Backbone interact. energy: -0.498 local terms energy: -140.475107 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -30.689 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -298.539759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.539759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.539759 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -92.142 Base-Backbone interact. energy: -1.644 local terms energy: -119.463577 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.882 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: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -267.321922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321922 (E_RNA) where: Base-Base interactions energy: -158.244 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.891 local terms energy: -108.187464 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -10.460 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -169.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.076085 (E_RNA) where: Base-Base interactions energy: -71.878 where: short stacking energy: -46.697 Base-Backbone interact. energy: 2.741 local terms energy: -99.938842 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -3.636 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -146.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.868421 (E_RNA) where: Base-Base interactions energy: -56.247 where: short stacking energy: -50.441 Base-Backbone interact. energy: 3.130 local terms energy: -93.751410 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: 2.943 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -146.803267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.803267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.803267 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -47.829 Base-Backbone interact. energy: 1.111 local terms energy: -85.594930 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: 0.239 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -132.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.597205 (E_RNA) where: Base-Base interactions energy: -34.529 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.849 local terms energy: -97.219267 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -1.827 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -467.201021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.201021 (E_RNA) where: Base-Base interactions energy: -299.189 where: short stacking energy: -144.573 Base-Backbone interact. energy: -2.379 local terms energy: -165.633245 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -46.861 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -387.933092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.933092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.933092 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -129.348 Base-Backbone interact. energy: -0.989 local terms energy: -146.705492 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.867 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -387.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104359 (E_RNA) where: Base-Base interactions energy: -240.981 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.558 local terms energy: -145.565477 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -38.396 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -335.043470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.043470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043470 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.243 local terms energy: -126.045331 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -34.721 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -301.818514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.818514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.818514 (E_RNA) where: Base-Base interactions energy: -172.674 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.295 local terms energy: -128.848969 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -23.392 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -272.745917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.745917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.745917 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.190 local terms energy: -125.283476 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -24.492 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -172.240960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.240960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.240960 (E_RNA) where: Base-Base interactions energy: -75.218 where: short stacking energy: -59.924 Base-Backbone interact. energy: -0.038 local terms energy: -96.985174 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -9.446 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -154.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.984551 (E_RNA) where: Base-Base interactions energy: -54.837 where: short stacking energy: -51.183 Base-Backbone interact. energy: -1.583 local terms energy: -98.565003 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -9.060 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -136.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.572147 (E_RNA) where: Base-Base interactions energy: -52.781 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.538 local terms energy: -83.252899 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: 7.239 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -138.697739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.697739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.697739 (E_RNA) where: Base-Base interactions energy: -55.429 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.398 local terms energy: -82.870725 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -1.581 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -478.919933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.919933 (E_RNA) where: Base-Base interactions energy: -315.085 where: short stacking energy: -152.197 Base-Backbone interact. energy: -4.359 local terms energy: -159.476649 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -42.518 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -377.233512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.233512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.233512 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -104.405 Base-Backbone interact. energy: -1.970 local terms energy: -144.004819 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -27.808 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -386.917788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.917788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.917788 (E_RNA) where: Base-Base interactions energy: -246.847 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.563 local terms energy: -139.507956 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -33.779 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -331.573369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.573369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.573369 (E_RNA) where: Base-Base interactions energy: -213.719 where: short stacking energy: -115.085 Base-Backbone interact. energy: 0.461 local terms energy: -118.316207 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -26.439 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -302.111768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.111768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.111768 (E_RNA) where: Base-Base interactions energy: -177.505 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.527 local terms energy: -124.079812 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -24.615 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -259.525139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.525139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.525139 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -87.763 Base-Backbone interact. energy: 0.217 local terms energy: -109.981873 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -24.664 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -162.511844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.511844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.511844 (E_RNA) where: Base-Base interactions energy: -65.459 where: short stacking energy: -53.120 Base-Backbone interact. energy: -0.572 local terms energy: -96.481414 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -5.250 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -161.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.934784 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -58.066 Base-Backbone interact. energy: -0.132 local terms energy: -96.558076 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -1.883 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -147.267749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267749 (E_RNA) where: Base-Base interactions energy: -56.539 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.282 local terms energy: -90.446581 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -4.749 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -128.579115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.579115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.579115 (E_RNA) where: Base-Base interactions energy: -46.198 where: short stacking energy: -43.896 Base-Backbone interact. energy: -1.158 local terms energy: -81.222975 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: 3.570 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: 271 Temperature: 0.900000 Total energy: -468.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.809887 (E_RNA) where: Base-Base interactions energy: -311.157 where: short stacking energy: -142.056 Base-Backbone interact. energy: -1.206 local terms energy: -156.446871 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -40.961 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -391.839336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.839336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839336 (E_RNA) where: Base-Base interactions energy: -239.905 where: short stacking energy: -127.867 Base-Backbone interact. energy: -1.355 local terms energy: -150.579921 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.220 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -366.947803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.947803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.947803 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.502 local terms energy: -129.659873 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -30.183 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -321.341826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.341826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.341826 (E_RNA) where: Base-Base interactions energy: -189.301 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.993 local terms energy: -131.047472 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -28.718 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -320.331712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.331712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.331712 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.193 local terms energy: -135.221801 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -21.986 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: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -257.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.264419 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.046 local terms energy: -111.286773 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -16.483 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: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -158.657407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.657407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.657407 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -54.096 Base-Backbone interact. energy: -0.538 local terms energy: -100.949695 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -3.455 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -148.236706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.236706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.236706 (E_RNA) where: Base-Base interactions energy: -51.657 where: short stacking energy: -48.879 Base-Backbone interact. energy: -0.757 local terms energy: -95.823496 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -2.179 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -148.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.083126 (E_RNA) where: Base-Base interactions energy: -61.060 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.023 local terms energy: -87.000663 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -2.893 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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -129.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068419 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -32.017 Base-Backbone interact. energy: -2.035 local terms energy: -87.259605 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: 3.887 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -400.961952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.961952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.961952 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.782 local terms energy: -157.146152 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -32.753 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -443.171152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.171152 (E_RNA) where: Base-Base interactions energy: -284.356 where: short stacking energy: -120.786 Base-Backbone interact. energy: -3.004 local terms energy: -155.811771 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -38.045 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -344.308925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.308925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.308925 (E_RNA) where: Base-Base interactions energy: -212.374 where: short stacking energy: -111.828 Base-Backbone interact. energy: 0.094 local terms energy: -132.028992 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -29.072 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -340.411589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.411589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.411589 (E_RNA) where: Base-Base interactions energy: -203.697 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.429 local terms energy: -136.285561 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -25.959 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -313.453091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.453091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.453091 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.270 local terms energy: -125.097136 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -13.951 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -275.265568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.265568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.265568 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.520 local terms energy: -112.454706 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -15.206 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -184.415935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.415935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.415935 (E_RNA) where: Base-Base interactions energy: -89.178 where: short stacking energy: -68.215 Base-Backbone interact. energy: 0.475 local terms energy: -95.713175 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -6.664 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -171.787828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.787828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.787828 (E_RNA) where: Base-Base interactions energy: -75.418 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.048 local terms energy: -96.321787 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -4.792 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -161.098293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.098293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.098293 (E_RNA) where: Base-Base interactions energy: -73.247 where: short stacking energy: -41.589 Base-Backbone interact. energy: -0.417 local terms energy: -87.434613 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -7.156 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -138.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.065208 (E_RNA) where: Base-Base interactions energy: -57.978 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.952 local terms energy: -79.134514 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: 0.223 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -435.135013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.135013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.135013 (E_RNA) where: Base-Base interactions energy: -274.269 where: short stacking energy: -140.640 Base-Backbone interact. energy: -1.643 local terms energy: -159.223100 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -37.857 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -437.794781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.794781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.794781 (E_RNA) where: Base-Base interactions energy: -279.481 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.588 local terms energy: -157.726140 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.874 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: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -346.556719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.556719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.556719 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -108.580 Base-Backbone interact. energy: -1.295 local terms energy: -138.985401 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -29.578 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -354.545696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.545696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.545696 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -116.833 Base-Backbone interact. energy: -1.555 local terms energy: -129.409759 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -27.746 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -318.392290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.392290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.392290 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.580 local terms energy: -130.827411 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -24.759 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -281.135002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.135002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135002 (E_RNA) where: Base-Base interactions energy: -178.684 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.862 local terms energy: -101.588634 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -8.627 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -166.405031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.405031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.405031 (E_RNA) where: Base-Base interactions energy: -66.203 where: short stacking energy: -54.675 Base-Backbone interact. energy: 0.942 local terms energy: -101.144364 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -3.305 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -156.420258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.420258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.420258 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -53.830 Base-Backbone interact. energy: -0.170 local terms energy: -96.195544 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -1.470 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -147.644645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.644645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.644645 (E_RNA) where: Base-Base interactions energy: -51.433 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.193 local terms energy: -96.019008 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -8.107 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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -143.175446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.175446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.175446 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -45.493 Base-Backbone interact. energy: -1.096 local terms energy: -86.342116 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: 0.888 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: 274 Temperature: 0.900000 Total energy: -468.716322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.716322 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -146.886 Base-Backbone interact. energy: 1.741 local terms energy: -168.821963 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.411 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -403.167064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.167064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167064 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -142.909 Base-Backbone interact. energy: -0.460 local terms energy: -146.520228 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -41.388 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -369.416332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.416332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.416332 (E_RNA) where: Base-Base interactions energy: -232.311 where: short stacking energy: -115.836 Base-Backbone interact. energy: 0.386 local terms energy: -137.491634 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -34.254 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -324.248170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.248170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.248170 (E_RNA) where: Base-Base interactions energy: -184.859 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.125 local terms energy: -139.264961 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -19.483 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -279.902739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.902739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.902739 (E_RNA) where: Base-Base interactions energy: -176.913 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.195 local terms energy: -102.794189 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -11.996 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -304.595464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.595464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.595464 (E_RNA) where: Base-Base interactions energy: -184.624 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.277 local terms energy: -119.693990 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -21.072 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -180.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.905793 (E_RNA) where: Base-Base interactions energy: -80.528 where: short stacking energy: -51.468 Base-Backbone interact. energy: 0.154 local terms energy: -100.532017 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -6.690 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -171.564572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.564572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.564572 (E_RNA) where: Base-Base interactions energy: -76.294 where: short stacking energy: -55.036 Base-Backbone interact. energy: -1.500 local terms energy: -93.770980 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -3.621 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -148.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.759559 (E_RNA) where: Base-Base interactions energy: -64.729 where: short stacking energy: -53.212 Base-Backbone interact. energy: 1.104 local terms energy: -85.134561 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -3.983 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -141.373091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.373091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.373091 (E_RNA) where: Base-Base interactions energy: -44.909 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.319 local terms energy: -96.144581 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 0.244 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -451.755273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.755273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.755273 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -146.353 Base-Backbone interact. energy: 1.893 local terms energy: -146.138743 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.444 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: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -390.602741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.602741 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.861 local terms energy: -140.980894 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.811 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -377.295132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.295132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.295132 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.118 local terms energy: -137.249606 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -38.477 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -333.070658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.070658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.070658 (E_RNA) where: Base-Base interactions energy: -205.881 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.643 local terms energy: -126.546500 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -23.052 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -300.525611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.525611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.525611 (E_RNA) where: Base-Base interactions energy: -168.780 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.214 local terms energy: -131.531475 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -28.972 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -310.107521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.107521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.107521 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -88.947 Base-Backbone interact. energy: -0.570 local terms energy: -119.318250 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 0.000 (S_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: 275 Temperature: 1.200000 Total energy: -170.033569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.033569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.033569 (E_RNA) where: Base-Base interactions energy: -60.496 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.699 local terms energy: -108.838351 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -13.308 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -155.432604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.432604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.432604 (E_RNA) where: Base-Base interactions energy: -62.518 where: short stacking energy: -41.029 Base-Backbone interact. energy: -1.086 local terms energy: -91.827991 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -4.835 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -157.195113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.195113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.195113 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -53.639 Base-Backbone interact. energy: -1.023 local terms energy: -86.692274 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -1.242 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -138.922450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.922450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.922450 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.319 local terms energy: -77.517584 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -4.743 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: 276 Temperature: 0.900000 Total energy: -452.008755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008755 (E_RNA) where: Base-Base interactions energy: -306.103 where: short stacking energy: -140.880 Base-Backbone interact. energy: -1.147 local terms energy: -144.758270 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -40.354 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -415.877998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.877998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.877998 (E_RNA) where: Base-Base interactions energy: -260.625 where: short stacking energy: -145.432 Base-Backbone interact. energy: 0.683 local terms energy: -155.935390 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -41.767 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -381.469467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.469467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.469467 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.064 local terms energy: -127.166869 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -31.718 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -326.409127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.409127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.409127 (E_RNA) where: Base-Base interactions energy: -191.243 where: short stacking energy: -107.056 Base-Backbone interact. energy: -0.861 local terms energy: -134.305386 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -28.028 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -313.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.170060 (E_RNA) where: Base-Base interactions energy: -188.992 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.559 local terms energy: -123.619338 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -27.401 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -302.881704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881704 (E_RNA) where: Base-Base interactions energy: -186.249 where: short stacking energy: -93.050 Base-Backbone interact. energy: 1.505 local terms energy: -118.137802 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -22.697 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -212.791291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.791291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.791291 (E_RNA) where: Base-Base interactions energy: -98.055 where: short stacking energy: -76.115 Base-Backbone interact. energy: -3.919 local terms energy: -110.818101 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -15.870 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -156.085371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.085371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.085371 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.571 local terms energy: -93.217902 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: 7.375 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -138.585739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.585739 (E_RNA) where: Base-Base interactions energy: -52.456 where: short stacking energy: -49.363 Base-Backbone interact. energy: 2.349 local terms energy: -88.478780 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 3.689 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -143.343979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.343979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.343979 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -41.640 Base-Backbone interact. energy: -0.994 local terms energy: -89.022449 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -3.251 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: 277 Temperature: 0.900000 Total energy: -465.169078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.169078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.169078 (E_RNA) where: Base-Base interactions energy: -307.656 where: short stacking energy: -148.909 Base-Backbone interact. energy: -1.559 local terms energy: -155.954265 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -42.578 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -429.165277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.165277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.165277 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.983 local terms energy: -149.453192 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -44.276 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -397.654106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.654106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.654106 (E_RNA) where: Base-Base interactions energy: -250.657 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.285 local terms energy: -146.711999 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -43.722 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -342.073113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.073113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.073113 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -95.874 Base-Backbone interact. energy: -1.420 local terms energy: -137.312821 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -27.099 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -319.585384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.585384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.585384 (E_RNA) where: Base-Base interactions energy: -196.829 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.221 local terms energy: -122.535655 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.629 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -309.494268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494268 (E_RNA) where: Base-Base interactions energy: -190.105 where: short stacking energy: -93.632 Base-Backbone interact. energy: 1.310 local terms energy: -120.699378 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -23.164 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -185.304111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.304111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.304111 (E_RNA) where: Base-Base interactions energy: -87.877 where: short stacking energy: -52.378 Base-Backbone interact. energy: -0.325 local terms energy: -97.102499 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.240 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -154.087838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.087838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.087838 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -54.864 Base-Backbone interact. energy: -0.505 local terms energy: -97.802529 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -5.630 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -139.081438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.081438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.081438 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -41.617 Base-Backbone interact. energy: -0.868 local terms energy: -91.206341 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -1.324 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -142.814392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.814392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.814392 (E_RNA) where: Base-Base interactions energy: -85.335 where: short stacking energy: -50.728 Base-Backbone interact. energy: 0.568 local terms energy: -58.047329 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 4.764 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -459.324961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324961 (E_RNA) where: Base-Base interactions energy: -302.393 where: short stacking energy: -135.828 Base-Backbone interact. energy: -1.166 local terms energy: -155.766397 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.009 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -386.095471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095471 (E_RNA) where: Base-Base interactions energy: -239.348 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.532 local terms energy: -146.215442 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -35.700 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -367.394013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.394013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.394013 (E_RNA) where: Base-Base interactions energy: -239.873 where: short stacking energy: -114.280 Base-Backbone interact. energy: 1.145 local terms energy: -128.666397 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.091 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -364.133058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.133058 (E_RNA) where: Base-Base interactions energy: -240.043 where: short stacking energy: -115.445 Base-Backbone interact. energy: -0.617 local terms energy: -123.472408 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -28.692 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -320.910498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910498 (E_RNA) where: Base-Base interactions energy: -185.698 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.419 local terms energy: -134.793223 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -29.420 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -265.741350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.741350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.741350 (E_RNA) where: Base-Base interactions energy: -152.781 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.500 local terms energy: -112.460247 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -21.494 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -166.426454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.426454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.426454 (E_RNA) where: Base-Base interactions energy: -64.099 where: short stacking energy: -58.931 Base-Backbone interact. energy: 0.730 local terms energy: -103.057267 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -11.819 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: 278 Temperature: 1.250000 Total energy: -148.664404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.664404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.664404 (E_RNA) where: Base-Base interactions energy: -56.242 where: short stacking energy: -55.687 Base-Backbone interact. energy: -1.069 local terms energy: -91.353489 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -7.486 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -139.253629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.253629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.253629 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -34.728 Base-Backbone interact. energy: -1.414 local terms energy: -83.616177 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: 2.439 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -135.084090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.084090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.084090 (E_RNA) where: Base-Base interactions energy: -48.479 where: short stacking energy: -42.601 Base-Backbone interact. energy: -0.327 local terms energy: -86.277485 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -0.062 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -473.153648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.153648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.153648 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -147.421 Base-Backbone interact. energy: -1.933 local terms energy: -156.809758 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.851 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -406.590588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.590588 (E_RNA) where: Base-Base interactions energy: -259.442 where: short stacking energy: -129.568 Base-Backbone interact. energy: -1.033 local terms energy: -146.115674 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -39.778 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -384.612512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.612512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.612512 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.016 local terms energy: -143.362244 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -40.100 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -348.181375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.181375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.181375 (E_RNA) where: Base-Base interactions energy: -211.930 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.233 local terms energy: -136.018848 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -30.115 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: 279 Temperature: 1.100000 Total energy: -315.381438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.381438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381438 (E_RNA) where: Base-Base interactions energy: -182.403 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.171 local terms energy: -132.807475 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -22.166 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -289.840974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.840974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.840974 (E_RNA) where: Base-Base interactions energy: -182.075 where: short stacking energy: -100.213 Base-Backbone interact. energy: 0.364 local terms energy: -108.129481 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -23.353 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -172.411229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.411229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.411229 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -51.879 Base-Backbone interact. energy: -1.263 local terms energy: -111.322150 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -14.439 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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -176.770281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.770281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.770281 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -59.095 Base-Backbone interact. energy: 4.514 local terms energy: -102.173006 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -6.526 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -175.652038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.652038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.652038 (E_RNA) where: Base-Base interactions energy: -77.502 where: short stacking energy: -52.248 Base-Backbone interact. energy: 2.426 local terms energy: -100.576824 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -0.537 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -144.651923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.651923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.651923 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -47.544 Base-Backbone interact. energy: 0.737 local terms energy: -82.295999 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 1.682 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -468.892857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.892857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.892857 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -140.792 Base-Backbone interact. energy: 2.247 local terms energy: -158.355794 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.186 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -399.530650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.530650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530650 (E_RNA) where: Base-Base interactions energy: -253.191 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.436 local terms energy: -145.903584 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -32.935 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -362.258307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.258307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.258307 (E_RNA) where: Base-Base interactions energy: -220.891 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.737 local terms energy: -140.629920 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -30.284 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -328.486365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.486365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.486365 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -99.130 Base-Backbone interact. energy: -1.264 local terms energy: -134.986070 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -23.740 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -315.453739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.453739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.453739 (E_RNA) where: Base-Base interactions energy: -188.007 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.126 local terms energy: -127.320959 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -27.489 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -310.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.451158 (E_RNA) where: Base-Base interactions energy: -173.899 where: short stacking energy: -98.736 Base-Backbone interact. energy: -0.283 local terms energy: -136.269779 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -27.353 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -166.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.669137 (E_RNA) where: Base-Base interactions energy: -67.214 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.590 local terms energy: -98.864653 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -2.845 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -148.000752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.000752 (E_RNA) where: Base-Base interactions energy: -57.837 where: short stacking energy: -56.949 Base-Backbone interact. energy: 1.738 local terms energy: -91.901857 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -155.340411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.340411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.340411 (E_RNA) where: Base-Base interactions energy: -59.118 where: short stacking energy: -46.324 Base-Backbone interact. energy: 3.040 local terms energy: -99.262632 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -8.009 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -143.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.389730 (E_RNA) where: Base-Base interactions energy: -51.541 where: short stacking energy: -26.829 Base-Backbone interact. energy: -1.655 local terms energy: -90.193629 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: 0.796 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -465.251738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.251738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.251738 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -148.681 Base-Backbone interact. energy: -2.648 local terms energy: -151.317738 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.407 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -396.092930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.092930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.092930 (E_RNA) where: Base-Base interactions energy: -246.211 where: short stacking energy: -120.184 Base-Backbone interact. energy: -1.379 local terms energy: -148.502615 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -33.222 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -360.631707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.631707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.631707 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.122 local terms energy: -127.633138 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -28.188 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: 281 Temperature: 1.050000 Total energy: -342.590883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590883 (E_RNA) where: Base-Base interactions energy: -210.680 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.795 local terms energy: -131.115487 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -29.666 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -317.858382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.858382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.858382 (E_RNA) where: Base-Base interactions energy: -195.890 where: short stacking energy: -104.493 Base-Backbone interact. energy: -0.645 local terms energy: -121.322704 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -23.184 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -280.396076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.396076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.396076 (E_RNA) where: Base-Base interactions energy: -170.054 where: short stacking energy: -95.287 Base-Backbone interact. energy: -1.650 local terms energy: -108.692393 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -20.686 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -167.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.380313 (E_RNA) where: Base-Base interactions energy: -78.627 where: short stacking energy: -53.787 Base-Backbone interact. energy: -0.206 local terms energy: -88.546652 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -6.148 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -154.474050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.474050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.474050 (E_RNA) where: Base-Base interactions energy: -56.660 where: short stacking energy: -45.041 Base-Backbone interact. energy: 0.559 local terms energy: -98.373466 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -5.122 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -135.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.058582 (E_RNA) where: Base-Base interactions energy: -51.170 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.272 local terms energy: -83.616099 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -5.390 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -138.500080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.500080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.500080 (E_RNA) where: Base-Base interactions energy: -53.803 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.913 local terms energy: -83.784020 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 4.272 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -476.080227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.080227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.080227 (E_RNA) where: Base-Base interactions energy: -317.332 where: short stacking energy: -150.084 Base-Backbone interact. energy: -2.003 local terms energy: -156.744953 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.415 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -386.781304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.781304 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -132.460 Base-Backbone interact. energy: -0.297 local terms energy: -151.743263 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -40.423 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -358.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175046 (E_RNA) where: Base-Base interactions energy: -227.223 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.247 local terms energy: -130.705555 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -34.486 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -330.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.863514 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -114.112 Base-Backbone interact. energy: -1.179 local terms energy: -136.397522 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -30.490 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: 282 Temperature: 1.100000 Total energy: -317.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.514247 (E_RNA) where: Base-Base interactions energy: -199.423 where: short stacking energy: -108.707 Base-Backbone interact. energy: 0.120 local terms energy: -118.210961 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -25.916 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -303.347767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.347767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.347767 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.815 local terms energy: -118.021218 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -22.274 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -154.691951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.691951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.691951 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.589 local terms energy: -86.342134 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -1.234 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: 282 Temperature: 1.250000 Total energy: -151.866605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.866605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.866605 (E_RNA) where: Base-Base interactions energy: -66.682 where: short stacking energy: -47.477 Base-Backbone interact. energy: -0.221 local terms energy: -84.963588 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -2.715 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -150.869455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.869455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.869455 (E_RNA) where: Base-Base interactions energy: -53.719 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.351 local terms energy: -96.798905 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: 4.082 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -126.242518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.242518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.242518 (E_RNA) where: Base-Base interactions energy: -39.023 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.225 local terms energy: -86.994468 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -1.302 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -469.924823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.924823 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -150.215 Base-Backbone interact. energy: -1.075 local terms energy: -153.092687 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -44.833 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -364.859255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.859255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.859255 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -111.375 Base-Backbone interact. energy: -1.225 local terms energy: -138.079965 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -32.636 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -378.984190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.984190 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.891 local terms energy: -147.702735 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -33.713 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -341.925862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.925862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.925862 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -120.149 Base-Backbone interact. energy: -1.351 local terms energy: -138.187023 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -17.906 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: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -303.692803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.692803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.692803 (E_RNA) where: Base-Base interactions energy: -187.814 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.621 local terms energy: -115.257629 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -22.645 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -287.873711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.873711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.873711 (E_RNA) where: Base-Base interactions energy: -174.771 where: short stacking energy: -87.815 Base-Backbone interact. energy: -1.706 local terms energy: -111.396945 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -24.443 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: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -155.049997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.049997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.049997 (E_RNA) where: Base-Base interactions energy: -53.577 where: short stacking energy: -22.933 Base-Backbone interact. energy: 0.333 local terms energy: -101.806403 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: 4.688 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: 283 Temperature: 1.250000 Total energy: -144.430867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.430867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.430867 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.288 local terms energy: -76.015059 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -7.093 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -128.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.674932 (E_RNA) where: Base-Base interactions energy: -37.289 where: short stacking energy: -36.522 Base-Backbone interact. energy: -0.113 local terms energy: -91.273313 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: 6.025 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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -143.113917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.113917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.113917 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -40.753 Base-Backbone interact. energy: 0.158 local terms energy: -102.132289 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -6.040 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -464.006142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.006142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.006142 (E_RNA) where: Base-Base interactions energy: -307.887 where: short stacking energy: -140.995 Base-Backbone interact. energy: -1.362 local terms energy: -154.756788 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -43.166 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -381.595894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.595894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.595894 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.409 local terms energy: -136.595829 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.953 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -385.878426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.878426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.878426 (E_RNA) where: Base-Base interactions energy: -241.987 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.989 local terms energy: -142.903099 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -35.923 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -333.893491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.893491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.893491 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.184 local terms energy: -128.186242 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -26.053 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: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -324.493969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.493969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493969 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -98.458 Base-Backbone interact. energy: -0.066 local terms energy: -131.005980 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -28.859 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -264.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350858 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -91.209 Base-Backbone interact. energy: 0.784 local terms energy: -97.003208 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -20.406 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -167.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.251837 (E_RNA) where: Base-Base interactions energy: -67.250 where: short stacking energy: -53.229 Base-Backbone interact. energy: -1.260 local terms energy: -98.742242 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -7.064 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: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -164.982287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.982287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.982287 (E_RNA) where: Base-Base interactions energy: -64.171 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.588 local terms energy: -100.223244 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -7.698 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: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -142.153099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.153099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.153099 (E_RNA) where: Base-Base interactions energy: -44.266 where: short stacking energy: -42.196 Base-Backbone interact. energy: 1.546 local terms energy: -99.433586 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -4.830 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -140.344884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.344884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.344884 (E_RNA) where: Base-Base interactions energy: -55.359 where: short stacking energy: -33.926 Base-Backbone interact. energy: -1.361 local terms energy: -83.625363 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: 5.086 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -468.880581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880581 (E_RNA) where: Base-Base interactions energy: -318.500 where: short stacking energy: -149.881 Base-Backbone interact. energy: -1.200 local terms energy: -149.181192 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -44.134 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -393.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.537645 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.333 local terms energy: -152.339148 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -36.295 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -377.429484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.429484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.429484 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.005 local terms energy: -141.755261 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -36.576 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -308.705000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.705000 (E_RNA) where: Base-Base interactions energy: -175.691 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.010 local terms energy: -133.003944 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -20.673 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -300.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.882064 (E_RNA) where: Base-Base interactions energy: -185.698 where: short stacking energy: -98.118 Base-Backbone interact. energy: -2.164 local terms energy: -113.019449 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -28.286 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -280.728384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.728384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.728384 (E_RNA) where: Base-Base interactions energy: -167.639 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.030 local terms energy: -113.059216 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -28.407 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: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -190.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.077285 (E_RNA) where: Base-Base interactions energy: -93.298 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.573 local terms energy: -96.206259 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -14.021 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -156.556786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.556786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.556786 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -56.827 Base-Backbone interact. energy: 0.023 local terms energy: -90.957822 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -8.576 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -187.587463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.587463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.587463 (E_RNA) where: Base-Base interactions energy: -78.576 where: short stacking energy: -48.844 Base-Backbone interact. energy: -0.799 local terms energy: -108.212609 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -6.890 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -130.334512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.334512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.334512 (E_RNA) where: Base-Base interactions energy: -46.433 where: short stacking energy: -44.818 Base-Backbone interact. energy: 0.085 local terms energy: -83.986543 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -3.558 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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -456.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777067 (E_RNA) where: Base-Base interactions energy: -302.241 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.155 local terms energy: -154.381114 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -41.476 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -391.466020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.466020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.466020 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.869 local terms energy: -145.422454 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.135 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -350.341330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.341330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.341330 (E_RNA) where: Base-Base interactions energy: -199.125 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.069 local terms energy: -151.147253 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -32.712 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -354.746186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.746186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.746186 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -107.180 Base-Backbone interact. energy: -0.295 local terms energy: -129.145159 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -31.501 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -331.750424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.750424 (E_RNA) where: Base-Base interactions energy: -191.702 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.488 local terms energy: -139.560421 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -28.374 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: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -261.532180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.532180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.532180 (E_RNA) where: Base-Base interactions energy: -149.787 where: short stacking energy: -90.169 Base-Backbone interact. energy: 0.793 local terms energy: -112.538569 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -13.902 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: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -178.488322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.488322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.488322 (E_RNA) where: Base-Base interactions energy: -88.860 where: short stacking energy: -50.439 Base-Backbone interact. energy: -1.053 local terms energy: -88.575437 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -4.882 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -161.791624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.791624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.791624 (E_RNA) where: Base-Base interactions energy: -61.047 where: short stacking energy: -56.554 Base-Backbone interact. energy: 1.255 local terms energy: -101.999282 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -5.173 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -144.489123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.489123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.489123 (E_RNA) where: Base-Base interactions energy: -38.646 where: short stacking energy: -38.386 Base-Backbone interact. energy: -2.063 local terms energy: -103.780540 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -2.035 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -140.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.005988 (E_RNA) where: Base-Base interactions energy: -56.809 where: short stacking energy: -55.144 Base-Backbone interact. energy: -1.057 local terms energy: -82.140200 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -3.205 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -455.343974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.343974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.343974 (E_RNA) where: Base-Base interactions energy: -297.907 where: short stacking energy: -145.835 Base-Backbone interact. energy: -3.266 local terms energy: -154.170292 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -45.198 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -373.535228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.535228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.535228 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.743 local terms energy: -147.486161 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -32.466 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -366.757770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.757770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757770 (E_RNA) where: Base-Base interactions energy: -220.762 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.128 local terms energy: -145.868024 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.995 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -338.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.957243 (E_RNA) where: Base-Base interactions energy: -207.714 where: short stacking energy: -103.451 Base-Backbone interact. energy: 0.313 local terms energy: -131.555937 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_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: 287 Temperature: 1.100000 Total energy: -365.867702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.867702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867702 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.938 local terms energy: -134.136489 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -32.213 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -308.798165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.798165 (E_RNA) where: Base-Base interactions energy: -180.458 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.064 local terms energy: -128.276161 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -30.130 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -168.694724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.694724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.694724 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.182 local terms energy: -102.614463 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -4.619 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -203.900120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.900120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.900120 (E_RNA) where: Base-Base interactions energy: -106.026 where: short stacking energy: -59.256 Base-Backbone interact. energy: 3.477 local terms energy: -101.350832 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -9.757 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -136.129261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.129261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.129261 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -40.296 Base-Backbone interact. energy: -1.656 local terms energy: -92.134487 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: 2.764 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: 287 Temperature: 1.350000 Total energy: -136.998500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.998500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.998500 (E_RNA) where: Base-Base interactions energy: -42.925 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.279 local terms energy: -93.794346 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -3.367 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -453.245039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.245039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.245039 (E_RNA) where: Base-Base interactions energy: -298.692 where: short stacking energy: -143.918 Base-Backbone interact. energy: -2.438 local terms energy: -152.114345 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -45.929 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -398.009807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.009807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.009807 (E_RNA) where: Base-Base interactions energy: -240.687 where: short stacking energy: -136.330 Base-Backbone interact. energy: -1.448 local terms energy: -155.875479 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -40.848 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -371.512487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.512487 (E_RNA) where: Base-Base interactions energy: -245.049 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.798 local terms energy: -125.665452 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.817 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: 288 Temperature: 1.050000 Total energy: -345.543102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.543102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.543102 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.473 local terms energy: -132.792907 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.108 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -366.559173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.559173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.559173 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.217 local terms energy: -129.628124 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -30.746 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -304.324236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.324236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.324236 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -95.277 Base-Backbone interact. energy: -1.830 local terms energy: -115.019803 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -27.764 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: 288 Temperature: 1.200000 Total energy: -212.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.319574 (E_RNA) where: Base-Base interactions energy: -105.517 where: short stacking energy: -61.770 Base-Backbone interact. energy: -0.408 local terms energy: -106.394633 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -10.634 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -156.820457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.820457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.820457 (E_RNA) where: Base-Base interactions energy: -54.013 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.682 local terms energy: -102.125009 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -4.412 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -140.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.076466 (E_RNA) where: Base-Base interactions energy: -37.547 where: short stacking energy: -37.128 Base-Backbone interact. energy: 0.270 local terms energy: -102.799550 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -2.688 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -122.805258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.805258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.805258 (E_RNA) where: Base-Base interactions energy: -45.784 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.564 local terms energy: -76.457614 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: 3.321 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -452.955731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.955731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.955731 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -141.907 Base-Backbone interact. energy: -2.600 local terms energy: -155.279308 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -46.154 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -374.664010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.664010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.664010 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.587 local terms energy: -146.624500 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -38.414 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -399.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.820874 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.637 local terms energy: -156.963416 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -44.551 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -350.212130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.212130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.212130 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -92.498 Base-Backbone interact. energy: 0.158 local terms energy: -137.660677 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -31.335 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -332.071135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.071135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.071135 (E_RNA) where: Base-Base interactions energy: -189.827 where: short stacking energy: -108.287 Base-Backbone interact. energy: 1.161 local terms energy: -143.405424 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -29.084 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -340.351317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.351317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351317 (E_RNA) where: Base-Base interactions energy: -208.299 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.559 local terms energy: -131.493526 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -35.257 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: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -221.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.910346 (E_RNA) where: Base-Base interactions energy: -118.960 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.158 local terms energy: -102.791757 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -14.489 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -155.502296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.502296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.502296 (E_RNA) where: Base-Base interactions energy: -59.261 where: short stacking energy: -43.480 Base-Backbone interact. energy: 0.094 local terms energy: -96.335307 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -5.570 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: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -142.249716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.249716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.249716 (E_RNA) where: Base-Base interactions energy: -45.979 where: short stacking energy: -41.290 Base-Backbone interact. energy: 3.114 local terms energy: -99.384577 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -3.200 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -152.735066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.735066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.735066 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.785 local terms energy: -91.675836 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: 2.539 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -460.702748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.702748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.702748 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -142.975 Base-Backbone interact. energy: -2.316 local terms energy: -152.153541 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.718 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: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -376.619849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.619849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.619849 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.599 local terms energy: -146.838640 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -39.153 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -368.770647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.770647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.770647 (E_RNA) where: Base-Base interactions energy: -231.833 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.281 local terms energy: -136.656881 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.796 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -381.845773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.845773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.845773 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -103.581 Base-Backbone interact. energy: 0.175 local terms energy: -129.072698 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -29.615 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -326.153079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.153079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.153079 (E_RNA) where: Base-Base interactions energy: -195.769 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.788 local terms energy: -129.595555 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -28.635 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -282.367269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.367269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367269 (E_RNA) where: Base-Base interactions energy: -163.497 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.438 local terms energy: -118.432307 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -20.822 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -214.544500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.544500 (E_RNA) where: Base-Base interactions energy: -103.851 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.604 local terms energy: -110.090241 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -12.512 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -163.594231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.594231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.594231 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -54.334 Base-Backbone interact. energy: 0.455 local terms energy: -109.439358 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -4.757 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -156.262599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.262599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262599 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.138 local terms energy: -95.607908 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.620 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -137.039110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.039110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.039110 (E_RNA) where: Base-Base interactions energy: -50.056 where: short stacking energy: -48.362 Base-Backbone interact. energy: -1.124 local terms energy: -85.858769 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -1.492 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -455.141294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.141294 (E_RNA) where: Base-Base interactions energy: -305.394 where: short stacking energy: -148.707 Base-Backbone interact. energy: -1.224 local terms energy: -148.523708 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -45.364 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -380.324950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.324950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324950 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.341 local terms energy: -148.952120 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -32.310 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: 291 Temperature: 1.000000 Total energy: -328.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.415586 (E_RNA) where: Base-Base interactions energy: -191.753 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.334 local terms energy: -136.329192 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -24.148 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -371.350989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.350989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.350989 (E_RNA) where: Base-Base interactions energy: -228.834 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.109 local terms energy: -142.407816 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.191 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -333.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.944671 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -109.029 Base-Backbone interact. energy: -1.264 local terms energy: -127.384930 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -27.376 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -271.552777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.552777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.552777 (E_RNA) where: Base-Base interactions energy: -150.353 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.061 local terms energy: -121.139057 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.905 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -211.004842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.004842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004842 (E_RNA) where: Base-Base interactions energy: -121.552 where: short stacking energy: -64.031 Base-Backbone interact. energy: 0.288 local terms energy: -89.740820 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -13.957 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -153.344535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.344535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344535 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.733 local terms energy: -98.463600 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -8.503 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -137.535521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.535521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.535521 (E_RNA) where: Base-Base interactions energy: -47.996 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.430 local terms energy: -89.109354 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -7.088 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -140.821644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.821644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.821644 (E_RNA) where: Base-Base interactions energy: -56.219 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.405 local terms energy: -84.197811 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -0.348 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -456.520594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.520594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.520594 (E_RNA) where: Base-Base interactions energy: -300.760 where: short stacking energy: -148.985 Base-Backbone interact. energy: -2.766 local terms energy: -152.994725 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -42.644 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -380.983818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.983818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.983818 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.049 local terms energy: -135.452048 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -32.649 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -383.876064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.876064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.876064 (E_RNA) where: Base-Base interactions energy: -242.860 where: short stacking energy: -132.292 Base-Backbone interact. energy: 0.087 local terms energy: -141.102801 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -38.211 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -330.687526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.687526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687526 (E_RNA) where: Base-Base interactions energy: -192.463 where: short stacking energy: -104.883 Base-Backbone interact. energy: -0.209 local terms energy: -138.016242 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -31.753 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -298.000420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.000420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.000420 (E_RNA) where: Base-Base interactions energy: -176.147 where: short stacking energy: -93.735 Base-Backbone interact. energy: 3.387 local terms energy: -125.240540 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -23.323 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -301.249225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.249225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.249225 (E_RNA) where: Base-Base interactions energy: -189.111 where: short stacking energy: -88.480 Base-Backbone interact. energy: 1.162 local terms energy: -113.300284 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -17.109 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -147.643461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.643461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.643461 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -40.093 Base-Backbone interact. energy: 0.888 local terms energy: -108.226270 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -4.831 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -212.106879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.106879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.106879 (E_RNA) where: Base-Base interactions energy: -108.203 where: short stacking energy: -58.048 Base-Backbone interact. energy: 0.308 local terms energy: -104.211580 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -12.250 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -143.268711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.268711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.268711 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.529 local terms energy: -89.567062 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: 0.599 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -125.087087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.087087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.087087 (E_RNA) where: Base-Base interactions energy: -37.806 where: short stacking energy: -32.147 Base-Backbone interact. energy: -0.249 local terms energy: -87.031726 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 4.492 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -458.680576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.680576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.680576 (E_RNA) where: Base-Base interactions energy: -308.147 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.533 local terms energy: -150.000161 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -41.932 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -385.631393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631393 (E_RNA) where: Base-Base interactions energy: -238.818 where: short stacking energy: -117.780 Base-Backbone interact. energy: -1.158 local terms energy: -145.655305 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.481 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -374.892560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.892560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.892560 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -126.612 Base-Backbone interact. energy: 0.678 local terms energy: -138.650107 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -36.090 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: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -313.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.643733 (E_RNA) where: Base-Base interactions energy: -199.432 where: short stacking energy: -99.193 Base-Backbone interact. energy: 0.445 local terms energy: -114.656303 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -17.680 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -320.189919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.189919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.189919 (E_RNA) where: Base-Base interactions energy: -183.433 where: short stacking energy: -97.680 Base-Backbone interact. energy: -0.937 local terms energy: -135.819398 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -25.562 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -289.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.932897 (E_RNA) where: Base-Base interactions energy: -168.842 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.213 local terms energy: -120.877758 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -23.677 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -150.108019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.108019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.108019 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -67.550 Base-Backbone interact. energy: 0.840 local terms energy: -80.693724 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 2.277 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -215.054149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.054149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.054149 (E_RNA) where: Base-Base interactions energy: -113.979 where: short stacking energy: -62.005 Base-Backbone interact. energy: -0.165 local terms energy: -100.910007 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -11.681 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -141.525262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.525262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.525262 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.808 local terms energy: -99.853046 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.920 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -135.226569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.226569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.226569 (E_RNA) where: Base-Base interactions energy: -58.870 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.769 local terms energy: -75.588077 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: 2.390 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -461.429184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.429184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.429184 (E_RNA) where: Base-Base interactions energy: -296.685 where: short stacking energy: -149.111 Base-Backbone interact. energy: -2.275 local terms energy: -162.469626 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.038 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -383.364124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.364124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.364124 (E_RNA) where: Base-Base interactions energy: -248.978 where: short stacking energy: -113.976 Base-Backbone interact. energy: -1.593 local terms energy: -132.792885 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -32.630 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -369.663814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.663814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.663814 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -122.078 Base-Backbone interact. energy: -1.324 local terms energy: -138.669686 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -35.057 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -314.676021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.676021 (E_RNA) where: Base-Base interactions energy: -174.145 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.723 local terms energy: -139.807430 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -26.153 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -310.950697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.950697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.950697 (E_RNA) where: Base-Base interactions energy: -184.361 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.246 local terms energy: -126.344036 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -20.977 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -293.031988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.031988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.031988 (E_RNA) where: Base-Base interactions energy: -170.537 where: short stacking energy: -88.357 Base-Backbone interact. energy: 1.305 local terms energy: -123.800516 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -21.645 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -221.657600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.657600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.657600 (E_RNA) where: Base-Base interactions energy: -111.082 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.553 local terms energy: -110.021948 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -15.325 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -149.994298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.994298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.994298 (E_RNA) where: Base-Base interactions energy: -47.247 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.692 local terms energy: -102.054987 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -6.300 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -147.375093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.375093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.375093 (E_RNA) where: Base-Base interactions energy: -50.387 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.106 local terms energy: -96.881724 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: 3.341 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -166.036519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.036519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.036519 (E_RNA) where: Base-Base interactions energy: -70.862 where: short stacking energy: -38.577 Base-Backbone interact. energy: 1.228 local terms energy: -96.402841 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: 4.760 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -455.250184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.250184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.250184 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -151.039 Base-Backbone interact. energy: -1.183 local terms energy: -146.099696 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -40.353 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -381.492867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.492867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.492867 (E_RNA) where: Base-Base interactions energy: -238.395 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.661 local terms energy: -142.436271 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -29.838 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -345.628876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.628876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.628876 (E_RNA) where: Base-Base interactions energy: -216.902 where: short stacking energy: -114.741 Base-Backbone interact. energy: -1.240 local terms energy: -127.486696 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -27.255 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -318.651921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.651921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.651921 (E_RNA) where: Base-Base interactions energy: -195.919 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.570 local terms energy: -122.163540 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -23.401 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -307.981781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.981781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.981781 (E_RNA) where: Base-Base interactions energy: -189.646 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.610 local terms energy: -117.725792 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -20.017 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -267.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.124919 (E_RNA) where: Base-Base interactions energy: -155.858 where: short stacking energy: -78.629 Base-Backbone interact. energy: -0.251 local terms energy: -111.015987 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -13.161 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -235.198967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.198967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.198967 (E_RNA) where: Base-Base interactions energy: -114.514 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.243 local terms energy: -120.441989 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -18.210 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -149.445941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.445941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.445941 (E_RNA) where: Base-Base interactions energy: -59.134 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.491 local terms energy: -89.820603 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -10.167 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -162.237326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.237326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.237326 (E_RNA) where: Base-Base interactions energy: -62.596 where: short stacking energy: -45.089 Base-Backbone interact. energy: -0.264 local terms energy: -99.376722 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -8.031 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -132.526080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.526080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.526080 (E_RNA) where: Base-Base interactions energy: -38.527 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.310 local terms energy: -93.689504 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: 2.419 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -448.867532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.867532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.867532 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.746 local terms energy: -149.471241 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -36.674 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -383.857631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857631 (E_RNA) where: Base-Base interactions energy: -230.368 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.373 local terms energy: -153.116355 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -31.948 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -354.996507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.996507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.996507 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.809 local terms energy: -134.845860 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -31.715 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -321.230940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.230940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.230940 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.471 local terms energy: -129.686617 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -29.415 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -318.967014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.967014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967014 (E_RNA) where: Base-Base interactions energy: -191.603 where: short stacking energy: -114.095 Base-Backbone interact. energy: -1.418 local terms energy: -125.946736 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -31.503 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -272.875539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.875539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.875539 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.301 local terms energy: -110.635173 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -18.667 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -158.972068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.972068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.972068 (E_RNA) where: Base-Base interactions energy: -61.516 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.389 local terms energy: -97.066648 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: 1.627 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -219.628743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.628743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.628743 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -70.365 Base-Backbone interact. energy: -0.977 local terms energy: -105.625076 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -12.461 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -157.710228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.710228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.710228 (E_RNA) where: Base-Base interactions energy: -64.135 where: short stacking energy: -49.409 Base-Backbone interact. energy: 1.097 local terms energy: -94.672512 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -8.404 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -132.568344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.568344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.568344 (E_RNA) where: Base-Base interactions energy: -40.950 where: short stacking energy: -39.102 Base-Backbone interact. energy: -1.150 local terms energy: -90.468140 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -2.358 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -456.869726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.869726 (E_RNA) where: Base-Base interactions energy: -304.664 where: short stacking energy: -141.603 Base-Backbone interact. energy: 1.562 local terms energy: -153.767241 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -25.279 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -380.949974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.949974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.949974 (E_RNA) where: Base-Base interactions energy: -235.955 where: short stacking energy: -115.295 Base-Backbone interact. energy: -1.136 local terms energy: -143.858902 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.685 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -375.853514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.853514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.853514 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.341 local terms energy: -141.121670 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -35.176 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -329.081010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081010 (E_RNA) where: Base-Base interactions energy: -201.044 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.365 local terms energy: -127.672563 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -23.733 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -298.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.120376 (E_RNA) where: Base-Base interactions energy: -176.040 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.625 local terms energy: -121.455886 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -20.652 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: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -253.659152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.659152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.659152 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.623 local terms energy: -109.959795 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 1.200000 Total energy: -168.247081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.247081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.247081 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -54.223 Base-Backbone interact. energy: -0.893 local terms energy: -104.700505 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -5.294 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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -137.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.614777 (E_RNA) where: Base-Base interactions energy: -45.269 where: short stacking energy: -39.238 Base-Backbone interact. energy: -1.512 local terms energy: -90.833581 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: 6.598 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -186.317371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.317371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.317371 (E_RNA) where: Base-Base interactions energy: -81.819 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.240 local terms energy: -104.257810 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -4.591 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -133.583085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.583085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.583085 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -41.855 Base-Backbone interact. energy: 0.197 local terms energy: -87.936217 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -3.961 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -460.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.148497 (E_RNA) where: Base-Base interactions energy: -309.260 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.150 local terms energy: -150.738044 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.704 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -376.470550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.470550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470550 (E_RNA) where: Base-Base interactions energy: -245.120 where: short stacking energy: -107.348 Base-Backbone interact. energy: -2.513 local terms energy: -128.837054 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -26.308 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -368.842246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.842246 (E_RNA) where: Base-Base interactions energy: -230.735 where: short stacking energy: -106.471 Base-Backbone interact. energy: 0.378 local terms energy: -138.484536 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -32.352 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -322.478078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.478078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478078 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.900 local terms energy: -114.003764 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -315.909812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.909812 (E_RNA) where: Base-Base interactions energy: -207.674 where: short stacking energy: -100.993 Base-Backbone interact. energy: -0.736 local terms energy: -107.499523 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -14.605 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -290.395173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.395173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395173 (E_RNA) where: Base-Base interactions energy: -158.036 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.912 local terms energy: -131.447775 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -19.831 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -159.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.912936 (E_RNA) where: Base-Base interactions energy: -57.285 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.060 local terms energy: -102.567712 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -12.966 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -145.526592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.526592 (E_RNA) where: Base-Base interactions energy: -52.486 where: short stacking energy: -39.602 Base-Backbone interact. energy: -0.206 local terms energy: -92.834518 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -6.409 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: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -157.728103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.728103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.728103 (E_RNA) where: Base-Base interactions energy: -61.281 where: short stacking energy: -43.961 Base-Backbone interact. energy: -0.281 local terms energy: -96.165709 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -8.375 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -154.700006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.700006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.700006 (E_RNA) where: Base-Base interactions energy: -82.078 where: short stacking energy: -45.033 Base-Backbone interact. energy: 0.848 local terms energy: -73.469990 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: 8.134 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -450.482597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.482597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.482597 (E_RNA) where: Base-Base interactions energy: -287.390 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.888 local terms energy: -162.205299 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -45.318 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -395.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.486842 (E_RNA) where: Base-Base interactions energy: -251.259 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.384 local terms energy: -143.843877 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.607 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -358.680113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.680113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.680113 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -117.937 Base-Backbone interact. energy: -1.553 local terms energy: -131.114287 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -26.488 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -335.779952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.779952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.779952 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -110.372 Base-Backbone interact. energy: 0.767 local terms energy: -135.305192 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -27.217 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -312.015080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.015080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.015080 (E_RNA) where: Base-Base interactions energy: -174.419 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.802 local terms energy: -136.794361 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -29.842 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -291.208592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.208592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.208592 (E_RNA) where: Base-Base interactions energy: -175.100 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.276 local terms energy: -115.832436 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -22.362 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -165.239671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.239671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.239671 (E_RNA) where: Base-Base interactions energy: -58.553 where: short stacking energy: -58.553 Base-Backbone interact. energy: -0.805 local terms energy: -105.881295 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -11.493 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -153.139515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.139515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.139515 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -54.613 Base-Backbone interact. energy: 0.171 local terms energy: -92.907990 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -8.559 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -136.639957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.639957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.639957 (E_RNA) where: Base-Base interactions energy: -41.676 where: short stacking energy: -35.999 Base-Backbone interact. energy: -1.713 local terms energy: -93.251569 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: 5.017 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -134.589534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.589534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.589534 (E_RNA) where: Base-Base interactions energy: -67.424 where: short stacking energy: -44.157 Base-Backbone interact. energy: 3.794 local terms energy: -70.959694 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -0.674 tors. eta vs tors. theta energy: 2.498 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -465.719732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.719732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.719732 (E_RNA) where: Base-Base interactions energy: -316.538 where: short stacking energy: -141.064 Base-Backbone interact. energy: 0.053 local terms energy: -149.234898 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -38.708 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -386.929989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.929989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929989 (E_RNA) where: Base-Base interactions energy: -247.048 where: short stacking energy: -124.109 Base-Backbone interact. energy: -2.791 local terms energy: -137.090914 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -34.468 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -358.757740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.757740 (E_RNA) where: Base-Base interactions energy: -230.672 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.874 local terms energy: -127.211916 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -28.889 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -317.657578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.657578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.657578 (E_RNA) where: Base-Base interactions energy: -192.701 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.295 local terms energy: -124.661190 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -30.156 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -339.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.913579 (E_RNA) where: Base-Base interactions energy: -219.191 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.205 local terms energy: -120.517259 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -29.287 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -265.794342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.794342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.794342 (E_RNA) where: Base-Base interactions energy: -142.059 where: short stacking energy: -89.122 Base-Backbone interact. energy: -0.132 local terms energy: -123.603314 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -19.848 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: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -182.751343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.751343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.751343 (E_RNA) where: Base-Base interactions energy: -77.146 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.509 local terms energy: -105.096744 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -19.041 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -149.470103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.470103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.470103 (E_RNA) where: Base-Base interactions energy: -58.449 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.456 local terms energy: -90.565014 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: 2.327 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -139.802592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.802592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.802592 (E_RNA) where: Base-Base interactions energy: -53.820 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.338 local terms energy: -85.644320 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: 3.134 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -141.981098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.981098 (E_RNA) where: Base-Base interactions energy: -51.886 where: short stacking energy: -51.104 Base-Backbone interact. energy: 0.406 local terms energy: -90.501688 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -4.156 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -468.365607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.365607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.365607 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -139.551 Base-Backbone interact. energy: -1.593 local terms energy: -160.032730 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -42.441 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -384.167681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167681 (E_RNA) where: Base-Base interactions energy: -248.163 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.061 local terms energy: -135.943325 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -32.923 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: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -363.661602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661602 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.283 local terms energy: -140.940457 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -33.838 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -332.763575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.763575 (E_RNA) where: Base-Base interactions energy: -201.699 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.509 local terms energy: -130.555675 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -22.629 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -330.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.508274 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -103.927 Base-Backbone interact. energy: -1.452 local terms energy: -138.377493 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -24.374 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: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -227.458467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.458467 (E_RNA) where: Base-Base interactions energy: -124.057 where: short stacking energy: -80.858 Base-Backbone interact. energy: -0.483 local terms energy: -102.918182 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -12.201 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -160.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.380631 (E_RNA) where: Base-Base interactions energy: -64.510 where: short stacking energy: -50.471 Base-Backbone interact. energy: 0.174 local terms energy: -96.044557 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -4.812 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -202.491997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.491997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.491997 (E_RNA) where: Base-Base interactions energy: -115.051 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.926 local terms energy: -86.514846 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -9.367 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -133.548778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.548778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.548778 (E_RNA) where: Base-Base interactions energy: -39.823 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.173 local terms energy: -93.552796 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -0.047 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -143.217277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.217277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.217277 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.408 local terms energy: -87.500760 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -0.440 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -471.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722031 (E_RNA) where: Base-Base interactions energy: -314.365 where: short stacking energy: -137.607 Base-Backbone interact. energy: -2.974 local terms energy: -154.383731 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -40.082 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -397.662865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.662865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.662865 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.344 local terms energy: -158.480206 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -38.270 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -359.270711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.270711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.270711 (E_RNA) where: Base-Base interactions energy: -222.662 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.220 local terms energy: -136.388444 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -31.621 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -328.172358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172358 (E_RNA) where: Base-Base interactions energy: -194.272 where: short stacking energy: -108.562 Base-Backbone interact. energy: 1.443 local terms energy: -135.343780 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -29.402 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -316.379991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.379991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.379991 (E_RNA) where: Base-Base interactions energy: -182.826 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.846 local terms energy: -132.708282 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -23.351 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -226.214949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.214949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.214949 (E_RNA) where: Base-Base interactions energy: -120.530 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.480 local terms energy: -105.205030 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -21.140 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -216.989808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.989808 (E_RNA) where: Base-Base interactions energy: -116.093 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.540 local terms energy: -100.356195 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -8.000 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: 302 Temperature: 1.250000 Total energy: -167.129997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.129997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.129997 (E_RNA) where: Base-Base interactions energy: -72.059 where: short stacking energy: -72.059 Base-Backbone interact. energy: -0.572 local terms energy: -94.499433 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -10.978 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -139.947793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.947793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.947793 (E_RNA) where: Base-Base interactions energy: -40.763 where: short stacking energy: -41.069 Base-Backbone interact. energy: -1.136 local terms energy: -98.048416 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -1.449 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -125.040099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.040099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.040099 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -35.922 Base-Backbone interact. energy: -0.748 local terms energy: -81.517913 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: 3.238 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -478.191864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.191864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.191864 (E_RNA) where: Base-Base interactions energy: -319.058 where: short stacking energy: -146.829 Base-Backbone interact. energy: -2.272 local terms energy: -156.862284 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -44.252 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -400.040183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.040183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.040183 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.232 local terms energy: -144.331707 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -32.116 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -355.489417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.489417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.489417 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.241 local terms energy: -135.717332 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -27.507 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -351.819839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.819839 (E_RNA) where: Base-Base interactions energy: -214.468 where: short stacking energy: -122.845 Base-Backbone interact. energy: -3.024 local terms energy: -134.327476 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -33.265 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -299.531393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.531393 (E_RNA) where: Base-Base interactions energy: -179.947 where: short stacking energy: -98.207 Base-Backbone interact. energy: -1.802 local terms energy: -117.782271 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.120 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -204.521117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.521117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.521117 (E_RNA) where: Base-Base interactions energy: -107.217 where: short stacking energy: -72.753 Base-Backbone interact. energy: -1.029 local terms energy: -96.275033 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -2.148 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: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -221.235926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.235926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.235926 (E_RNA) where: Base-Base interactions energy: -104.426 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.564 local terms energy: -116.245558 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -10.796 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -143.491975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.491975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.491975 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -51.474 Base-Backbone interact. energy: -0.522 local terms energy: -90.765721 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -1.554 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -165.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.198519 (E_RNA) where: Base-Base interactions energy: -80.017 where: short stacking energy: -42.340 Base-Backbone interact. energy: -0.918 local terms energy: -84.263776 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -1.865 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -137.553130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.553130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.553130 (E_RNA) where: Base-Base interactions energy: -58.122 where: short stacking energy: -39.200 Base-Backbone interact. energy: -1.184 local terms energy: -78.246885 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: 5.498 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -472.165855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.165855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.165855 (E_RNA) where: Base-Base interactions energy: -313.579 where: short stacking energy: -150.831 Base-Backbone interact. energy: -2.838 local terms energy: -155.748736 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -42.811 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -389.434128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.434128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.434128 (E_RNA) where: Base-Base interactions energy: -245.236 where: short stacking energy: -122.545 Base-Backbone interact. energy: -1.138 local terms energy: -143.059193 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -27.835 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -373.247885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247885 (E_RNA) where: Base-Base interactions energy: -234.046 where: short stacking energy: -122.794 Base-Backbone interact. energy: -1.763 local terms energy: -137.439077 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -28.850 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -351.084944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.084944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.084944 (E_RNA) where: Base-Base interactions energy: -218.938 where: short stacking energy: -123.720 Base-Backbone interact. energy: -0.450 local terms energy: -131.696509 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -33.452 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -329.670387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.670387 (E_RNA) where: Base-Base interactions energy: -184.751 where: short stacking energy: -100.512 Base-Backbone interact. energy: -1.172 local terms energy: -143.746541 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -27.723 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -213.956534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.956534 (E_RNA) where: Base-Base interactions energy: -100.592 where: short stacking energy: -61.063 Base-Backbone interact. energy: -1.893 local terms energy: -111.471120 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -9.760 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -153.561197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.561197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.561197 (E_RNA) where: Base-Base interactions energy: -61.506 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.316 local terms energy: -91.739272 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: 1.908 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -189.631211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.631211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.631211 (E_RNA) where: Base-Base interactions energy: -94.173 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.419 local terms energy: -95.039990 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -15.478 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -168.762995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.762995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.762995 (E_RNA) where: Base-Base interactions energy: -74.227 where: short stacking energy: -50.322 Base-Backbone interact. energy: -0.470 local terms energy: -94.066397 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: 1.799 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -131.095967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.095967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.095967 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -39.202 Base-Backbone interact. energy: -0.127 local terms energy: -81.387113 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -2.653 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -453.775669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.775669 (E_RNA) where: Base-Base interactions energy: -293.020 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.353 local terms energy: -160.403161 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -42.926 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -363.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468278 (E_RNA) where: Base-Base interactions energy: -238.264 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.721 local terms energy: -124.483151 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -21.939 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -392.587676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587676 (E_RNA) where: Base-Base interactions energy: -242.348 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.761 local terms energy: -149.478167 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -33.607 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -325.531403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531403 (E_RNA) where: Base-Base interactions energy: -194.698 where: short stacking energy: -102.322 Base-Backbone interact. energy: 1.741 local terms energy: -132.574196 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -26.974 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -326.044538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.044538 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -104.041 Base-Backbone interact. energy: -2.742 local terms energy: -140.996908 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.334 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -251.600645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.600645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.600645 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.197 local terms energy: -108.485923 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -16.227 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -161.485038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.485038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.485038 (E_RNA) where: Base-Base interactions energy: -56.637 where: short stacking energy: -49.310 Base-Backbone interact. energy: 4.522 local terms energy: -109.370416 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -5.512 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -152.280781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.280781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.280781 (E_RNA) where: Base-Base interactions energy: -62.063 where: short stacking energy: -44.399 Base-Backbone interact. energy: -2.471 local terms energy: -87.747368 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: 7.591 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: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -143.720077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.720077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.720077 (E_RNA) where: Base-Base interactions energy: -53.039 where: short stacking energy: -43.315 Base-Backbone interact. energy: -0.474 local terms energy: -90.207692 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 1.332 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -193.933414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.933414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.933414 (E_RNA) where: Base-Base interactions energy: -95.285 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.462 local terms energy: -98.186305 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -10.112 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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -472.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.107792 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.912 local terms energy: -166.236895 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -43.077 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -380.212402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.212402 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.551 local terms energy: -137.719689 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.292 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -412.847071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.847071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847071 (E_RNA) where: Base-Base interactions energy: -267.250 where: short stacking energy: -131.190 Base-Backbone interact. energy: 1.171 local terms energy: -146.768359 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -36.186 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -320.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.400947 (E_RNA) where: Base-Base interactions energy: -198.621 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.278 local terms energy: -121.502015 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -17.872 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -294.729222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.729222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.729222 (E_RNA) where: Base-Base interactions energy: -169.945 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.105 local terms energy: -124.678944 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -22.510 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -249.920069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.920069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.920069 (E_RNA) where: Base-Base interactions energy: -146.325 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.381 local terms energy: -103.214275 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -14.875 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -164.898551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.898551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.898551 (E_RNA) where: Base-Base interactions energy: -59.827 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.244 local terms energy: -104.827753 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -11.855 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -149.374586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.374586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.374586 (E_RNA) where: Base-Base interactions energy: -49.027 where: short stacking energy: -45.644 Base-Backbone interact. energy: 0.681 local terms energy: -101.028500 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -3.315 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: 306 Temperature: 1.300000 Total energy: -138.360845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.360845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.360845 (E_RNA) where: Base-Base interactions energy: -60.922 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.405 local terms energy: -77.033575 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -7.380 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -127.912178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.912178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.912178 (E_RNA) where: Base-Base interactions energy: -47.129 where: short stacking energy: -38.482 Base-Backbone interact. energy: 2.929 local terms energy: -83.712098 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: 0.324 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -454.977112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977112 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.993 local terms energy: -152.784063 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -42.481 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -432.109196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.109196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.109196 (E_RNA) where: Base-Base interactions energy: -293.602 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.443 local terms energy: -138.064826 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -36.871 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: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -363.356997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.356997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.356997 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -116.256 Base-Backbone interact. energy: 0.246 local terms energy: -114.482745 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -23.313 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -340.935905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.935905 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -99.628 Base-Backbone interact. energy: 0.398 local terms energy: -138.835790 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -28.963 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -310.254273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.254273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.254273 (E_RNA) where: Base-Base interactions energy: -185.235 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.445 local terms energy: -124.574371 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -27.508 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -192.453647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.453647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.453647 (E_RNA) where: Base-Base interactions energy: -87.439 where: short stacking energy: -52.362 Base-Backbone interact. energy: -1.157 local terms energy: -103.857923 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -2.189 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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -254.385999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.385999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.385999 (E_RNA) where: Base-Base interactions energy: -143.265 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.724 local terms energy: -110.396496 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -18.479 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -148.102622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.102622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.102622 (E_RNA) where: Base-Base interactions energy: -48.840 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.103 local terms energy: -99.160075 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -5.231 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: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -142.040126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.040126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.040126 (E_RNA) where: Base-Base interactions energy: -65.348 where: short stacking energy: -51.060 Base-Backbone interact. energy: -0.064 local terms energy: -76.628082 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -4.142 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -153.010883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.010883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.010883 (E_RNA) where: Base-Base interactions energy: -63.286 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.208 local terms energy: -89.516879 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: -5.960 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -457.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.196914 (E_RNA) where: Base-Base interactions energy: -302.890 where: short stacking energy: -144.905 Base-Backbone interact. energy: 1.062 local terms energy: -155.368853 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -43.153 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -429.644161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.644161 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.524 local terms energy: -161.244045 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -42.583 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -353.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.074824 (E_RNA) where: Base-Base interactions energy: -203.297 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.069 local terms energy: -149.708120 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -31.424 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -356.186442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.186442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.186442 (E_RNA) where: Base-Base interactions energy: -234.496 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.024 local terms energy: -121.666425 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -17.696 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -309.193501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.193501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.193501 (E_RNA) where: Base-Base interactions energy: -169.886 where: short stacking energy: -101.074 Base-Backbone interact. energy: -0.432 local terms energy: -138.875034 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -29.636 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -215.273618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.273618 (E_RNA) where: Base-Base interactions energy: -104.420 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.492 local terms energy: -110.361976 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -9.592 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: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -263.247954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.247954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.247954 (E_RNA) where: Base-Base interactions energy: -140.859 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.640 local terms energy: -121.748561 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -25.779 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -152.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.781129 (E_RNA) where: Base-Base interactions energy: -57.757 where: short stacking energy: -50.551 Base-Backbone interact. energy: -0.450 local terms energy: -94.574348 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -7.342 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: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -138.059034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.059034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.059034 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -39.319 Base-Backbone interact. energy: -1.848 local terms energy: -79.845765 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: 4.224 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -141.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.319125 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -41.942 Base-Backbone interact. energy: -1.064 local terms energy: -96.229206 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -0.188 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -462.753748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.753748 (E_RNA) where: Base-Base interactions energy: -318.294 where: short stacking energy: -146.279 Base-Backbone interact. energy: -1.488 local terms energy: -142.971719 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -39.637 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -445.621837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.621837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.621837 (E_RNA) where: Base-Base interactions energy: -298.676 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.697 local terms energy: -146.249476 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -44.574 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -355.343602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.343602 (E_RNA) where: Base-Base interactions energy: -216.186 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.046 local terms energy: -139.112180 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -31.440 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -345.958315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.958315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.958315 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.758 local terms energy: -134.983710 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -30.795 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -297.081410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081410 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.558 local terms energy: -124.552124 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -27.700 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -225.019678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.019678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.019678 (E_RNA) where: Base-Base interactions energy: -121.233 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.911 local terms energy: -102.875356 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -7.075 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -238.447623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.447623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.447623 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.402 local terms energy: -110.660673 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -8.643 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -162.898634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.898634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.898634 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.421 local terms energy: -99.766167 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -3.771 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -146.864414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.864414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.864414 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.645 local terms energy: -91.911135 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.293 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -134.244409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.244409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.244409 (E_RNA) where: Base-Base interactions energy: -50.514 where: short stacking energy: -45.931 Base-Backbone interact. energy: -0.215 local terms energy: -83.516389 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -3.904 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -468.815672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.815672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815672 (E_RNA) where: Base-Base interactions energy: -308.771 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.840 local terms energy: -159.205110 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -40.504 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -458.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029750 (E_RNA) where: Base-Base interactions energy: -311.532 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.730 local terms energy: -145.767554 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -42.184 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -363.199220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.199220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.199220 (E_RNA) where: Base-Base interactions energy: -229.042 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.037 local terms energy: -134.120350 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -30.025 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: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -313.965024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.965024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.965024 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.188 local terms energy: -131.130304 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -27.655 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: 310 Temperature: 1.100000 Total energy: -320.240986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.240986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.240986 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -107.621 Base-Backbone interact. energy: 0.058 local terms energy: -133.195353 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -29.197 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -234.269216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.269216 (E_RNA) where: Base-Base interactions energy: -131.998 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.810 local terms energy: -101.461274 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -11.697 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -172.136395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.136395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.136395 (E_RNA) where: Base-Base interactions energy: -64.750 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.451 local terms energy: -106.935357 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -8.107 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -207.303599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.303599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.303599 (E_RNA) where: Base-Base interactions energy: -122.738 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.294 local terms energy: -84.271923 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -4.800 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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -135.000864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.000864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.000864 (E_RNA) where: Base-Base interactions energy: -41.334 where: short stacking energy: -41.334 Base-Backbone interact. energy: -1.668 local terms energy: -91.998950 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: 1.768 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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -136.665195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.665195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.665195 (E_RNA) where: Base-Base interactions energy: -39.209 where: short stacking energy: -34.769 Base-Backbone interact. energy: -0.457 local terms energy: -96.998902 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: 7.451 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -454.216615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.216615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.216615 (E_RNA) where: Base-Base interactions energy: -312.821 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.545 local terms energy: -140.850626 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -38.585 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -446.257675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.257675 (E_RNA) where: Base-Base interactions energy: -297.952 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.319 local terms energy: -147.986610 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -45.773 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -381.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.517956 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.714 local terms energy: -148.880611 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -36.849 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -339.626043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.626043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626043 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.278 local terms energy: -120.795294 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -32.585 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -320.241628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.241628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241628 (E_RNA) where: Base-Base interactions energy: -188.830 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.194 local terms energy: -131.217957 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -26.620 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: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -217.193943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.193943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.193943 (E_RNA) where: Base-Base interactions energy: -121.798 where: short stacking energy: -76.474 Base-Backbone interact. energy: -1.075 local terms energy: -94.320575 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -8.417 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -186.213896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.213896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.213896 (E_RNA) where: Base-Base interactions energy: -71.400 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.300 local terms energy: -114.514480 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -9.688 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -188.093199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.093199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.093199 (E_RNA) where: Base-Base interactions energy: -87.262 where: short stacking energy: -53.957 Base-Backbone interact. energy: 0.574 local terms energy: -101.405996 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -9.299 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -139.292256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.292256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.292256 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -47.888 Base-Backbone interact. energy: 0.980 local terms energy: -90.339255 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: 2.272 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -138.069513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.069513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.069513 (E_RNA) where: Base-Base interactions energy: -55.678 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.996 local terms energy: -81.396210 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: 2.432 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -448.313574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.313574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313574 (E_RNA) where: Base-Base interactions energy: -286.686 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.526 local terms energy: -161.100961 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.462 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -467.696815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.696815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.696815 (E_RNA) where: Base-Base interactions energy: -306.573 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.930 local terms energy: -160.193657 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -40.249 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -384.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.873061 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -124.310 Base-Backbone interact. energy: -1.494 local terms energy: -142.759793 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -36.925 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -345.544381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.544381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.544381 (E_RNA) where: Base-Base interactions energy: -221.143 where: short stacking energy: -113.107 Base-Backbone interact. energy: 0.528 local terms energy: -124.928659 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -21.103 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -219.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.307653 (E_RNA) where: Base-Base interactions energy: -118.748 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.437 local terms energy: -100.122119 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -9.614 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -286.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.620986 (E_RNA) where: Base-Base interactions energy: -171.948 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.064 local terms energy: -114.608278 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -21.846 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -211.972794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.972794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.972794 (E_RNA) where: Base-Base interactions energy: -103.446 where: short stacking energy: -60.445 Base-Backbone interact. energy: -0.381 local terms energy: -108.146341 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -13.087 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -150.674929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.674929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.674929 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -40.881 Base-Backbone interact. energy: -1.079 local terms energy: -96.976223 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -17.827 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -148.840959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.840959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.840959 (E_RNA) where: Base-Base interactions energy: -63.706 where: short stacking energy: -41.394 Base-Backbone interact. energy: 3.118 local terms energy: -88.252413 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: 6.247 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -140.393327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.393327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.393327 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.823 local terms energy: -92.571971 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -5.987 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -474.243019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.243019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.243019 (E_RNA) where: Base-Base interactions energy: -322.726 where: short stacking energy: -163.137 Base-Backbone interact. energy: 0.173 local terms energy: -151.689365 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -43.999 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -454.037011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.037011 (E_RNA) where: Base-Base interactions energy: -289.204 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.822 local terms energy: -164.010902 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -44.048 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -386.018648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.018648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.018648 (E_RNA) where: Base-Base interactions energy: -242.049 where: short stacking energy: -128.558 Base-Backbone interact. energy: 0.741 local terms energy: -144.710773 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -34.986 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -321.657303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.657303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.657303 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -108.491 Base-Backbone interact. energy: 1.248 local terms energy: -111.456116 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.038 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -269.425115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.425115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.425115 (E_RNA) where: Base-Base interactions energy: -140.657 where: short stacking energy: -97.554 Base-Backbone interact. energy: 1.414 local terms energy: -130.182515 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -23.566 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -285.008134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.008134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008134 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.321 local terms energy: -121.951176 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -17.277 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -216.774504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.774504 (E_RNA) where: Base-Base interactions energy: -117.667 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.477 local terms energy: -98.629670 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -14.742 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -157.954903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.954903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.954903 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.540 local terms energy: -90.479549 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -7.295 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -151.163747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.163747 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -51.755 Base-Backbone interact. energy: -0.323 local terms energy: -93.945893 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -4.532 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -139.444170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.444170 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.517 local terms energy: -94.368003 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.500 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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -464.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327538 (E_RNA) where: Base-Base interactions energy: -313.294 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.090 local terms energy: -150.943862 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -42.258 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -459.991536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.991536 (E_RNA) where: Base-Base interactions energy: -311.871 where: short stacking energy: -140.556 Base-Backbone interact. energy: -1.976 local terms energy: -146.145133 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -41.990 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -377.626343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.626343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.626343 (E_RNA) where: Base-Base interactions energy: -250.144 where: short stacking energy: -117.228 Base-Backbone interact. energy: -0.186 local terms energy: -127.296332 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -30.240 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: 314 Temperature: 1.050000 Total energy: -329.879137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.879137 (E_RNA) where: Base-Base interactions energy: -183.864 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.216 local terms energy: -145.799392 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -29.865 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -286.269097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.269097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.269097 (E_RNA) where: Base-Base interactions energy: -161.078 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.147 local terms energy: -125.044246 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -26.528 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -217.781515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.781515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.781515 (E_RNA) where: Base-Base interactions energy: -114.674 where: short stacking energy: -77.236 Base-Backbone interact. energy: 0.700 local terms energy: -103.806995 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -11.739 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -166.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.284164 (E_RNA) where: Base-Base interactions energy: -80.432 where: short stacking energy: -53.484 Base-Backbone interact. energy: -2.468 local terms energy: -83.383733 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -20.843 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -158.636538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.636538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.636538 (E_RNA) where: Base-Base interactions energy: -77.747 where: short stacking energy: -51.497 Base-Backbone interact. energy: 1.079 local terms energy: -81.967888 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -1.902 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -137.451942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.451942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.451942 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.539 local terms energy: -100.663535 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -5.076 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -137.451454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.451454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.451454 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.276 local terms energy: -92.436598 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: 3.001 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -477.256762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.256762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.256762 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.152 local terms energy: -163.152292 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.213 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -383.117573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117573 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.009 local terms energy: -144.862117 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -36.173 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -427.047070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.047070 (E_RNA) where: Base-Base interactions energy: -282.683 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.483 local terms energy: -143.880531 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -39.021 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: 315 Temperature: 1.050000 Total energy: -361.221229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.221229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.221229 (E_RNA) where: Base-Base interactions energy: -213.529 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.004 local terms energy: -147.688445 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -32.840 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -269.861922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.861922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.861922 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.389 local terms energy: -120.367328 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -19.421 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -231.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.533643 (E_RNA) where: Base-Base interactions energy: -121.753 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.446 local terms energy: -109.334450 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -6.420 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -190.617209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.617209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.617209 (E_RNA) where: Base-Base interactions energy: -99.345 where: short stacking energy: -56.026 Base-Backbone interact. energy: 0.259 local terms energy: -91.531869 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -8.270 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -160.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.082704 (E_RNA) where: Base-Base interactions energy: -55.041 where: short stacking energy: -53.208 Base-Backbone interact. energy: -0.292 local terms energy: -104.749100 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.689 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -147.365755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.365755 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -48.605 Base-Backbone interact. energy: 1.059 local terms energy: -98.720736 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: 1.227 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -142.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.550234 (E_RNA) where: Base-Base interactions energy: -54.913 where: short stacking energy: -37.421 Base-Backbone interact. energy: -0.107 local terms energy: -87.529659 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -0.654 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -459.840272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.840272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.840272 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.888 local terms energy: -154.308594 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -44.717 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -403.227964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.227964 (E_RNA) where: Base-Base interactions energy: -242.123 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.109 local terms energy: -160.995722 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -37.034 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: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -431.039393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.039393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.039393 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.867 local terms energy: -154.543348 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -43.598 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -348.766635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.766635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.766635 (E_RNA) where: Base-Base interactions energy: -202.931 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.823 local terms energy: -145.013227 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -35.301 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -267.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.700486 (E_RNA) where: Base-Base interactions energy: -151.533 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.195 local terms energy: -115.972227 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -23.499 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -249.469087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.469087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.469087 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.262 local terms energy: -106.826212 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -6.828 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -157.383276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.383276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.383276 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -39.051 Base-Backbone interact. energy: -0.293 local terms energy: -105.267578 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -1.411 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -164.541928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.541928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.541928 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -42.837 Base-Backbone interact. energy: -0.841 local terms energy: -94.230180 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -2.091 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -142.965256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.965256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.965256 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.303 local terms energy: -86.548659 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 0.273 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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -133.447619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.447619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.447619 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.438 local terms energy: -81.539627 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -4.812 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -447.686755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.686755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.686755 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -144.115 Base-Backbone interact. energy: -2.183 local terms energy: -151.236976 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -43.610 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -441.665555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.665555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.665555 (E_RNA) where: Base-Base interactions energy: -286.338 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.555 local terms energy: -154.772597 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -40.598 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -390.620199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.620199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.620199 (E_RNA) where: Base-Base interactions energy: -236.617 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.013 local terms energy: -153.990511 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -40.806 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -336.966346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.966346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966346 (E_RNA) where: Base-Base interactions energy: -198.737 where: short stacking energy: -102.237 Base-Backbone interact. energy: -0.761 local terms energy: -137.467756 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -26.230 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: 317 Temperature: 1.100000 Total energy: -262.984237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.984237 (E_RNA) where: Base-Base interactions energy: -144.493 where: short stacking energy: -72.081 Base-Backbone interact. energy: 2.111 local terms energy: -120.602373 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -9.881 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -248.409219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.409219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409219 (E_RNA) where: Base-Base interactions energy: -134.141 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.474 local terms energy: -113.794223 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -17.082 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -158.446760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.446760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.446760 (E_RNA) where: Base-Base interactions energy: -65.017 where: short stacking energy: -64.434 Base-Backbone interact. energy: 0.087 local terms energy: -93.516159 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -12.472 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -156.933837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.933837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.933837 (E_RNA) where: Base-Base interactions energy: -71.793 where: short stacking energy: -32.530 Base-Backbone interact. energy: -1.345 local terms energy: -83.796224 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: 6.191 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -144.790063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.790063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.790063 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -57.219 Base-Backbone interact. energy: 0.187 local terms energy: -80.741970 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -5.490 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -145.453355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.453355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.453355 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -45.471 Base-Backbone interact. energy: -1.663 local terms energy: -90.790526 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: 2.684 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -455.891315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.891315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.891315 (E_RNA) where: Base-Base interactions energy: -298.526 where: short stacking energy: -152.407 Base-Backbone interact. energy: 1.370 local terms energy: -158.735021 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -43.303 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -448.392839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.392839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.392839 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -141.588 Base-Backbone interact. energy: 0.031 local terms energy: -150.341824 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.997 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -394.860389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.860389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.860389 (E_RNA) where: Base-Base interactions energy: -249.404 where: short stacking energy: -118.097 Base-Backbone interact. energy: -1.032 local terms energy: -144.424464 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -41.112 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -328.882170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.882170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.882170 (E_RNA) where: Base-Base interactions energy: -201.512 where: short stacking energy: -101.665 Base-Backbone interact. energy: 0.278 local terms energy: -127.648887 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -22.521 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: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -271.866382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.866382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866382 (E_RNA) where: Base-Base interactions energy: -150.335 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.462 local terms energy: -121.069570 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -27.422 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -256.101879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.101879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.101879 (E_RNA) where: Base-Base interactions energy: -145.266 where: short stacking energy: -68.109 Base-Backbone interact. energy: 1.026 local terms energy: -111.862108 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -5.167 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: 318 Temperature: 1.200000 Total energy: -188.073425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.073425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.073425 (E_RNA) where: Base-Base interactions energy: -85.527 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.498 local terms energy: -102.049158 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -10.082 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -156.512684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.512684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.512684 (E_RNA) where: Base-Base interactions energy: -72.337 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.424 local terms energy: -83.751067 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -3.288 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -149.264397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.264397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.264397 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -61.977 Base-Backbone interact. energy: -0.363 local terms energy: -86.924662 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -12.575 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -146.750238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.750238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.750238 (E_RNA) where: Base-Base interactions energy: -68.277 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.270 local terms energy: -78.202551 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 2.494 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -462.859347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.859347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859347 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -149.016 Base-Backbone interact. energy: -1.298 local terms energy: -168.614372 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -25.112 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -443.586992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.586992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.586992 (E_RNA) where: Base-Base interactions energy: -298.574 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.571 local terms energy: -144.442496 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -38.166 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -369.166540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.166540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166540 (E_RNA) where: Base-Base interactions energy: -228.509 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.114 local terms energy: -140.543395 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.039 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -266.893315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.893315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.893315 (E_RNA) where: Base-Base interactions energy: -146.306 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.575 local terms energy: -120.012607 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -24.313 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -326.673631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.673631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.673631 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -109.084 Base-Backbone interact. energy: -1.236 local terms energy: -127.447733 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -28.938 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: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -269.529114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.529114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.529114 (E_RNA) where: Base-Base interactions energy: -152.795 where: short stacking energy: -88.178 Base-Backbone interact. energy: 0.864 local terms energy: -117.598269 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -17.084 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -219.258528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.258528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.258528 (E_RNA) where: Base-Base interactions energy: -129.220 where: short stacking energy: -61.244 Base-Backbone interact. energy: -0.208 local terms energy: -89.829845 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -6.787 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -162.844001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.844001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.844001 (E_RNA) where: Base-Base interactions energy: -75.740 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.321 local terms energy: -86.783017 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -2.809 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -148.630521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.630521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.630521 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -47.623 Base-Backbone interact. energy: 0.059 local terms energy: -101.065695 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -7.568 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -126.131229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.131229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.131229 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -40.061 Base-Backbone interact. energy: -0.042 local terms energy: -83.364569 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -0.576 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -458.319461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.319461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.319461 (E_RNA) where: Base-Base interactions energy: -304.602 where: short stacking energy: -135.603 Base-Backbone interact. energy: -1.104 local terms energy: -152.613107 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -40.006 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -443.750832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.750832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750832 (E_RNA) where: Base-Base interactions energy: -298.306 where: short stacking energy: -150.157 Base-Backbone interact. energy: -1.406 local terms energy: -144.038663 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.672 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -378.796641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.796641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.796641 (E_RNA) where: Base-Base interactions energy: -240.965 where: short stacking energy: -126.733 Base-Backbone interact. energy: -1.174 local terms energy: -136.657159 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -35.632 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -265.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.478660 (E_RNA) where: Base-Base interactions energy: -150.735 where: short stacking energy: -80.388 Base-Backbone interact. energy: -1.660 local terms energy: -113.083856 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -18.507 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -321.323722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.323722 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.797 local terms energy: -117.884602 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -29.054 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -252.006434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.006434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.006434 (E_RNA) where: Base-Base interactions energy: -132.349 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.239 local terms energy: -119.418678 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -18.990 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -226.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.244725 (E_RNA) where: Base-Base interactions energy: -120.533 where: short stacking energy: -69.236 Base-Backbone interact. energy: 1.982 local terms energy: -107.693849 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -18.034 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -141.609962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.609962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.609962 (E_RNA) where: Base-Base interactions energy: -45.159 where: short stacking energy: -39.913 Base-Backbone interact. energy: 0.354 local terms energy: -96.804330 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -1.121 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -146.221498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.221498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.221498 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -38.309 Base-Backbone interact. energy: 0.630 local terms energy: -98.019941 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -0.174 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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -122.957375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.957375 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -35.088 Base-Backbone interact. energy: -0.335 local terms energy: -84.107221 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: 7.200 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -456.649264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.649264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.649264 (E_RNA) where: Base-Base interactions energy: -303.073 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.280 local terms energy: -153.296609 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -39.943 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -450.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.804306 (E_RNA) where: Base-Base interactions energy: -308.926 where: short stacking energy: -147.455 Base-Backbone interact. energy: 2.959 local terms energy: -144.837448 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -44.156 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -378.587695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587695 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.322 local terms energy: -150.691574 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -33.231 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -335.187804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.187804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.187804 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -107.063 Base-Backbone interact. energy: -2.926 local terms energy: -132.323397 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -25.026 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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -253.471407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.471407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.471407 (E_RNA) where: Base-Base interactions energy: -138.532 where: short stacking energy: -83.955 Base-Backbone interact. energy: 0.745 local terms energy: -115.684510 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -14.184 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -258.377616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.377616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.377616 (E_RNA) where: Base-Base interactions energy: -139.009 where: short stacking energy: -79.524 Base-Backbone interact. energy: -1.087 local terms energy: -118.281859 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -12.425 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -242.452191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.452191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.452191 (E_RNA) where: Base-Base interactions energy: -132.472 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.031 local terms energy: -109.949702 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.682 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -145.435598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.435598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.435598 (E_RNA) where: Base-Base interactions energy: -47.009 where: short stacking energy: -33.725 Base-Backbone interact. energy: -0.348 local terms energy: -98.078588 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -2.970 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -138.607002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.607002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.607002 (E_RNA) where: Base-Base interactions energy: -59.734 where: short stacking energy: -38.327 Base-Backbone interact. energy: -0.251 local terms energy: -78.622072 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: 0.590 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -156.022082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.022082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.022082 (E_RNA) where: Base-Base interactions energy: -77.010 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.196 local terms energy: -78.815674 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: 0.704 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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -455.895415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.895415 (E_RNA) where: Base-Base interactions energy: -296.091 where: short stacking energy: -148.033 Base-Backbone interact. energy: -1.619 local terms energy: -158.185942 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.993 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -442.029309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.029309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029309 (E_RNA) where: Base-Base interactions energy: -305.440 where: short stacking energy: -127.973 Base-Backbone interact. energy: -0.817 local terms energy: -135.771814 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -35.918 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -375.417094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.417094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.417094 (E_RNA) where: Base-Base interactions energy: -246.159 where: short stacking energy: -108.541 Base-Backbone interact. energy: -1.057 local terms energy: -128.201112 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.742 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -325.425284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.425284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.425284 (E_RNA) where: Base-Base interactions energy: -187.418 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.956 local terms energy: -137.050683 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -28.218 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: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -281.535889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.535889 (E_RNA) where: Base-Base interactions energy: -154.386 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.095 local terms energy: -127.054440 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -22.841 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -245.706166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.706166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.706166 (E_RNA) where: Base-Base interactions energy: -134.093 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.869 local terms energy: -110.744667 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -17.336 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -211.407392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.407392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.407392 (E_RNA) where: Base-Base interactions energy: -126.623 where: short stacking energy: -60.988 Base-Backbone interact. energy: 0.125 local terms energy: -84.910132 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -5.421 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -165.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.160678 (E_RNA) where: Base-Base interactions energy: -81.153 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.617 local terms energy: -83.390528 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -2.285 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -146.134393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.134393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.134393 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.243 local terms energy: -102.446509 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.287 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: 322 Temperature: 1.350000 Total energy: -126.809993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.809993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.809993 (E_RNA) where: Base-Base interactions energy: -31.363 where: short stacking energy: -27.414 Base-Backbone interact. energy: -1.139 local terms energy: -94.307725 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: 6.386 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -458.182724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.182724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.182724 (E_RNA) where: Base-Base interactions energy: -308.628 where: short stacking energy: -133.168 Base-Backbone interact. energy: 1.815 local terms energy: -151.369978 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.858 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -438.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.007299 (E_RNA) where: Base-Base interactions energy: -287.983 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.764 local terms energy: -149.260112 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -40.176 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -406.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.622458 (E_RNA) where: Base-Base interactions energy: -250.723 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.852 local terms energy: -155.048271 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -39.632 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -282.592186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.592186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.592186 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.697 local terms energy: -123.343573 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -24.470 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -311.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355176 (E_RNA) where: Base-Base interactions energy: -186.254 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.651 local terms energy: -124.449880 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -26.678 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -262.074051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.074051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.074051 (E_RNA) where: Base-Base interactions energy: -151.526 where: short stacking energy: -66.986 Base-Backbone interact. energy: 1.714 local terms energy: -112.262313 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -10.463 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -202.949654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.949654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.949654 (E_RNA) where: Base-Base interactions energy: -93.485 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.389 local terms energy: -109.075789 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -9.009 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -147.768725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.768725 (E_RNA) where: Base-Base interactions energy: -54.207 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.347 local terms energy: -93.214086 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: 3.681 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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -146.791131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.791131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.791131 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.654 local terms energy: -86.731930 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -2.359 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -148.536528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.536528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.536528 (E_RNA) where: Base-Base interactions energy: -58.317 where: short stacking energy: -51.613 Base-Backbone interact. energy: 0.925 local terms energy: -91.144160 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: 1.804 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -461.603646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.603646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603646 (E_RNA) where: Base-Base interactions energy: -296.181 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.450 local terms energy: -164.972687 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -43.240 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -440.711845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.711845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.711845 (E_RNA) where: Base-Base interactions energy: -283.978 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.376 local terms energy: -156.357728 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -43.336 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -392.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.678546 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -128.758 Base-Backbone interact. energy: 1.094 local terms energy: -146.379202 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.338 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -277.490900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.490900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.490900 (E_RNA) where: Base-Base interactions energy: -158.762 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.789 local terms energy: -117.939969 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -18.104 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -316.724355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.724355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.724355 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -88.179 Base-Backbone interact. energy: -1.506 local terms energy: -123.123213 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -25.303 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -251.313637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.313637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.313637 (E_RNA) where: Base-Base interactions energy: -136.668 where: short stacking energy: -68.744 Base-Backbone interact. energy: 1.555 local terms energy: -116.200897 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -18.289 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: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -174.395690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.395690 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.551 local terms energy: -97.546808 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -14.084 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -158.922947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.922947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.922947 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.030 local terms energy: -91.579029 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -13.695 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -147.681235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.681235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.681235 (E_RNA) where: Base-Base interactions energy: -56.001 where: short stacking energy: -56.001 Base-Backbone interact. energy: -0.767 local terms energy: -90.913248 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -15.680 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -138.505179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.505179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.505179 (E_RNA) where: Base-Base interactions energy: -53.491 where: short stacking energy: -40.803 Base-Backbone interact. energy: -1.889 local terms energy: -83.125837 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: 0.869 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -458.946797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.946797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.946797 (E_RNA) where: Base-Base interactions energy: -293.053 where: short stacking energy: -144.162 Base-Backbone interact. energy: -3.478 local terms energy: -162.416366 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -45.261 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -427.499580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.499580 (E_RNA) where: Base-Base interactions energy: -270.428 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.645 local terms energy: -156.427053 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -40.636 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -399.280716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.280716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.280716 (E_RNA) where: Base-Base interactions energy: -255.855 where: short stacking energy: -126.572 Base-Backbone interact. energy: 3.308 local terms energy: -146.733553 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -34.129 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -329.113876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.113876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.113876 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.352 local terms energy: -138.663042 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -32.569 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -273.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.254647 (E_RNA) where: Base-Base interactions energy: -157.480 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.468 local terms energy: -115.306544 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -14.538 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -294.239798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.239798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.239798 (E_RNA) where: Base-Base interactions energy: -190.169 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.644 local terms energy: -103.426966 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -16.120 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -193.457498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.457498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.457498 (E_RNA) where: Base-Base interactions energy: -91.339 where: short stacking energy: -47.550 Base-Backbone interact. energy: -1.671 local terms energy: -100.447196 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -7.049 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -151.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.459550 (E_RNA) where: Base-Base interactions energy: -62.662 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.644 local terms energy: -88.153973 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -5.303 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: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -153.266079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.266079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.266079 (E_RNA) where: Base-Base interactions energy: -64.550 where: short stacking energy: -56.723 Base-Backbone interact. energy: -1.256 local terms energy: -87.460211 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -7.019 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -140.699025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.699025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.699025 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -48.001 Base-Backbone interact. energy: -0.097 local terms energy: -91.402737 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.797 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -443.028385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.028385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.028385 (E_RNA) where: Base-Base interactions energy: -290.356 where: short stacking energy: -137.378 Base-Backbone interact. energy: -1.675 local terms energy: -150.997272 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -43.552 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -441.853769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.853769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.853769 (E_RNA) where: Base-Base interactions energy: -299.385 where: short stacking energy: -138.479 Base-Backbone interact. energy: -2.868 local terms energy: -139.600706 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -41.175 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -397.604272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.604272 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.878 local terms energy: -136.280942 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -33.922 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -311.729668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.729668 (E_RNA) where: Base-Base interactions energy: -189.561 where: short stacking energy: -89.496 Base-Backbone interact. energy: -0.362 local terms energy: -121.806549 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -23.453 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -330.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.208304 (E_RNA) where: Base-Base interactions energy: -209.694 where: short stacking energy: -101.643 Base-Backbone interact. energy: 1.242 local terms energy: -121.755928 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -23.470 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -271.562335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.562335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.562335 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -80.626 Base-Backbone interact. energy: -1.676 local terms energy: -117.342993 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -18.559 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -186.693955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.693955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.693955 (E_RNA) where: Base-Base interactions energy: -91.304 where: short stacking energy: -58.714 Base-Backbone interact. energy: 0.188 local terms energy: -95.577673 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -5.009 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -153.304052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.304052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.304052 (E_RNA) where: Base-Base interactions energy: -66.542 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.336 local terms energy: -86.425968 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -8.327 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: 326 Temperature: 1.300000 Total energy: -150.348932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.348932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.348932 (E_RNA) where: Base-Base interactions energy: -59.329 where: short stacking energy: -48.910 Base-Backbone interact. energy: -0.654 local terms energy: -90.365904 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -4.700 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -143.352666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.352666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.352666 (E_RNA) where: Base-Base interactions energy: -54.115 where: short stacking energy: -54.115 Base-Backbone interact. energy: -1.151 local terms energy: -88.086096 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -14.832 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -462.865696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.865696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.865696 (E_RNA) where: Base-Base interactions energy: -293.544 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.045 local terms energy: -169.277365 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.990 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -405.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.476389 (E_RNA) where: Base-Base interactions energy: -262.163 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.079 local terms energy: -143.234586 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -42.135 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -437.414081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.414081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.414081 (E_RNA) where: Base-Base interactions energy: -281.109 where: short stacking energy: -138.746 Base-Backbone interact. energy: -2.061 local terms energy: -154.243785 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.691 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: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -327.476888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.476888 (E_RNA) where: Base-Base interactions energy: -209.290 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.494 local terms energy: -117.692766 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -23.069 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: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -320.881464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881464 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -97.770 Base-Backbone interact. energy: 0.062 local terms energy: -127.265985 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -17.022 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -243.350445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.350445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.350445 (E_RNA) where: Base-Base interactions energy: -131.571 where: short stacking energy: -74.275 Base-Backbone interact. energy: 3.682 local terms energy: -115.460806 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -15.018 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -181.794944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.794944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.794944 (E_RNA) where: Base-Base interactions energy: -69.337 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.368 local terms energy: -112.089964 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -15.967 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -150.788049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.788049 (E_RNA) where: Base-Base interactions energy: -57.583 where: short stacking energy: -38.964 Base-Backbone interact. energy: -0.625 local terms energy: -92.580280 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -3.226 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -144.284041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.284041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.284041 (E_RNA) where: Base-Base interactions energy: -54.265 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.257 local terms energy: -89.761720 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -10.280 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -138.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.526776 (E_RNA) where: Base-Base interactions energy: -52.001 where: short stacking energy: -37.501 Base-Backbone interact. energy: -1.485 local terms energy: -85.041165 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: 2.108 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -434.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.275151 (E_RNA) where: Base-Base interactions energy: -276.688 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.417 local terms energy: -157.170594 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.310 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.060444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.060444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.060444 (E_RNA) where: Base-Base interactions energy: -244.691 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.549 local terms energy: -136.820351 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.200 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -430.566936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.566936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.566936 (E_RNA) where: Base-Base interactions energy: -286.406 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.358 local terms energy: -143.802573 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -40.184 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -331.433312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433312 (E_RNA) where: Base-Base interactions energy: -222.079 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.927 local terms energy: -108.427405 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -22.694 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -318.067818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.067818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.067818 (E_RNA) where: Base-Base interactions energy: -192.013 where: short stacking energy: -106.383 Base-Backbone interact. energy: -1.008 local terms energy: -125.047539 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -27.966 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -201.933587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.933587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.933587 (E_RNA) where: Base-Base interactions energy: -99.248 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.466 local terms energy: -102.219340 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -9.684 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -196.913787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.913787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.913787 (E_RNA) where: Base-Base interactions energy: -108.092 where: short stacking energy: -70.665 Base-Backbone interact. energy: 0.497 local terms energy: -89.319322 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -4.173 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -145.870385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.870385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.870385 (E_RNA) where: Base-Base interactions energy: -49.518 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.141 local terms energy: -96.211763 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -5.354 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -141.438091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438091 (E_RNA) where: Base-Base interactions energy: -52.089 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.313 local terms energy: -89.035676 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -6.703 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -139.577009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.577009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.577009 (E_RNA) where: Base-Base interactions energy: -55.212 where: short stacking energy: -55.212 Base-Backbone interact. energy: -0.469 local terms energy: -83.895998 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -5.149 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -438.069045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.069045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.069045 (E_RNA) where: Base-Base interactions energy: -279.914 where: short stacking energy: -148.406 Base-Backbone interact. energy: -1.889 local terms energy: -156.266804 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -43.848 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -437.716177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.716177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.716177 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.105 local terms energy: -151.761555 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -42.417 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -394.416381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.416381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.416381 (E_RNA) where: Base-Base interactions energy: -249.015 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.699 local terms energy: -144.702420 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -33.928 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -321.805313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.805313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805313 (E_RNA) where: Base-Base interactions energy: -188.369 where: short stacking energy: -95.398 Base-Backbone interact. energy: 0.557 local terms energy: -133.993481 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -28.294 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -310.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.671303 (E_RNA) where: Base-Base interactions energy: -183.318 where: short stacking energy: -79.732 Base-Backbone interact. energy: 0.436 local terms energy: -127.788490 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -20.325 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -234.265765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.265765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.265765 (E_RNA) where: Base-Base interactions energy: -133.515 where: short stacking energy: -65.544 Base-Backbone interact. energy: -0.645 local terms energy: -100.106227 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.048 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -198.519977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.519977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.519977 (E_RNA) where: Base-Base interactions energy: -104.661 where: short stacking energy: -64.330 Base-Backbone interact. energy: 0.200 local terms energy: -94.059782 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -9.573 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -159.238966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.238966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.238966 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.168 local terms energy: -93.880586 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -4.527 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -158.795673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.795673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.795673 (E_RNA) where: Base-Base interactions energy: -61.348 where: short stacking energy: -50.566 Base-Backbone interact. energy: 1.789 local terms energy: -99.236230 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -1.290 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -136.062140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.062140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.062140 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.656 local terms energy: -97.374087 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.824 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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -431.310694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.310694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.310694 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -128.535 Base-Backbone interact. energy: -1.395 local terms energy: -151.220030 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -38.218 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -439.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.509750 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.634 local terms energy: -148.677241 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -38.661 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -391.636005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.636005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.636005 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -118.173 Base-Backbone interact. energy: 0.461 local terms energy: -127.539318 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -35.575 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -315.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.881754 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.143 local terms energy: -134.436238 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -25.298 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -299.984079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.984079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.984079 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -79.586 Base-Backbone interact. energy: -1.064 local terms energy: -112.135024 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -21.819 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -286.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.057478 (E_RNA) where: Base-Base interactions energy: -162.254 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.446 local terms energy: -123.357587 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -22.285 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: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -198.964998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.964998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.964998 (E_RNA) where: Base-Base interactions energy: -87.573 where: short stacking energy: -54.588 Base-Backbone interact. energy: -0.540 local terms energy: -110.851301 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -7.833 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: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -156.476003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.476003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.476003 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -50.490 Base-Backbone interact. energy: -2.102 local terms energy: -89.582809 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -8.225 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -143.982727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.982727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.982727 (E_RNA) where: Base-Base interactions energy: -45.641 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.179 local terms energy: -98.162931 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.706 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -138.146398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.146398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.146398 (E_RNA) where: Base-Base interactions energy: -58.058 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.546 local terms energy: -79.541962 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -1.550 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -425.456903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.456903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.456903 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -131.355 Base-Backbone interact. energy: -1.939 local terms energy: -157.155474 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -43.035 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: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -404.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.039294 (E_RNA) where: Base-Base interactions energy: -252.927 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.544 local terms energy: -150.568402 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -42.194 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -420.315575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.315575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.315575 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.338 local terms energy: -145.832528 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -40.446 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -341.145501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145501 (E_RNA) where: Base-Base interactions energy: -207.840 where: short stacking energy: -108.966 Base-Backbone interact. energy: -0.122 local terms energy: -133.183080 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -29.010 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -305.665103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.665103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.665103 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -87.576 Base-Backbone interact. energy: -0.348 local terms energy: -119.170781 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -16.533 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: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -275.773533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773533 (E_RNA) where: Base-Base interactions energy: -152.605 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.363 local terms energy: -122.805634 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -21.632 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -168.947224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.947224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.947224 (E_RNA) where: Base-Base interactions energy: -66.637 where: short stacking energy: -63.967 Base-Backbone interact. energy: 0.114 local terms energy: -102.423627 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -7.454 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -178.299418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.299418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.299418 (E_RNA) where: Base-Base interactions energy: -83.212 where: short stacking energy: -70.766 Base-Backbone interact. energy: -1.096 local terms energy: -93.991355 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -12.950 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -131.042628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.042628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.042628 (E_RNA) where: Base-Base interactions energy: -27.603 where: short stacking energy: -25.486 Base-Backbone interact. energy: -0.550 local terms energy: -102.890000 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -4.650 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -160.084821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.084821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.084821 (E_RNA) where: Base-Base interactions energy: -67.143 where: short stacking energy: -67.143 Base-Backbone interact. energy: 0.883 local terms energy: -93.824890 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -411.250753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.250753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.250753 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.354 local terms energy: -154.135390 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.175 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -425.652970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.652970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.652970 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.677 local terms energy: -145.034760 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -39.247 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -433.731724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.731724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.731724 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.986 local terms energy: -157.469033 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.049 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -337.888399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888399 (E_RNA) where: Base-Base interactions energy: -199.600 where: short stacking energy: -120.035 Base-Backbone interact. energy: -1.682 local terms energy: -136.607277 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.213 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -289.742190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.742190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.742190 (E_RNA) where: Base-Base interactions energy: -169.267 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.141 local terms energy: -120.334609 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -22.783 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -271.587692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.587692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.587692 (E_RNA) where: Base-Base interactions energy: -169.488 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.119 local terms energy: -101.980518 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -22.887 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -205.223471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.223471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.223471 (E_RNA) where: Base-Base interactions energy: -100.449 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.739 local terms energy: -104.034919 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -4.806 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -157.835621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.835621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.835621 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.648 local terms energy: -98.467634 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -2.267 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -156.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.067296 (E_RNA) where: Base-Base interactions energy: -55.048 where: short stacking energy: -49.951 Base-Backbone interact. energy: -0.226 local terms energy: -100.792901 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -5.371 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -132.881796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.881796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.881796 (E_RNA) where: Base-Base interactions energy: -44.988 where: short stacking energy: -39.847 Base-Backbone interact. energy: -0.318 local terms energy: -87.576541 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -3.858 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -423.409341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.409341 (E_RNA) where: Base-Base interactions energy: -265.644 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.059 local terms energy: -157.706893 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -40.008 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -435.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.065712 (E_RNA) where: Base-Base interactions energy: -289.063 where: short stacking energy: -125.439 Base-Backbone interact. energy: -2.976 local terms energy: -143.027566 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -34.402 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -396.878730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.878730 (E_RNA) where: Base-Base interactions energy: -249.841 where: short stacking energy: -125.217 Base-Backbone interact. energy: -1.151 local terms energy: -145.886552 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -42.964 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -307.547461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.547461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.547461 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -93.613 Base-Backbone interact. energy: -0.772 local terms energy: -129.234178 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -23.805 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -329.039084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.039084 (E_RNA) where: Base-Base interactions energy: -191.732 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.667 local terms energy: -136.639842 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -26.775 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: 333 Temperature: 1.150000 Total energy: -291.964964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.964964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.964964 (E_RNA) where: Base-Base interactions energy: -170.621 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.037 local terms energy: -121.307359 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -21.757 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -210.140130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.140130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.140130 (E_RNA) where: Base-Base interactions energy: -118.965 where: short stacking energy: -60.726 Base-Backbone interact. energy: 0.254 local terms energy: -91.429583 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -6.533 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -154.405820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.405820 (E_RNA) where: Base-Base interactions energy: -69.138 where: short stacking energy: -66.372 Base-Backbone interact. energy: 0.765 local terms energy: -86.032781 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -6.665 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -152.770575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.770575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.770575 (E_RNA) where: Base-Base interactions energy: -75.536 where: short stacking energy: -41.236 Base-Backbone interact. energy: -1.029 local terms energy: -76.204728 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: 1.949 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -131.621008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.621008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.621008 (E_RNA) where: Base-Base interactions energy: -43.983 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.523 local terms energy: -87.114917 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 3.421 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -445.832699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.832699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.832699 (E_RNA) where: Base-Base interactions energy: -293.169 where: short stacking energy: -128.788 Base-Backbone interact. energy: -1.516 local terms energy: -151.147575 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -38.324 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -419.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.478908 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.435 local terms energy: -153.326973 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -43.501 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -407.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.255785 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.758 local terms energy: -146.016116 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -36.768 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -323.004457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.004457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004457 (E_RNA) where: Base-Base interactions energy: -183.411 where: short stacking energy: -93.222 Base-Backbone interact. energy: -1.014 local terms energy: -138.579560 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.047 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -308.330265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.330265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.330265 (E_RNA) where: Base-Base interactions energy: -184.223 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.261 local terms energy: -123.846221 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -19.227 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -286.200964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.200964 (E_RNA) where: Base-Base interactions energy: -179.351 where: short stacking energy: -96.274 Base-Backbone interact. energy: -1.221 local terms energy: -105.628596 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -19.112 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -271.026017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.026017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.026017 (E_RNA) where: Base-Base interactions energy: -169.259 where: short stacking energy: -81.740 Base-Backbone interact. energy: -1.709 local terms energy: -100.057421 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -12.135 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -174.794738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.794738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.794738 (E_RNA) where: Base-Base interactions energy: -73.622 where: short stacking energy: -48.068 Base-Backbone interact. energy: 0.010 local terms energy: -101.182288 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -3.499 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -148.565184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.565184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.565184 (E_RNA) where: Base-Base interactions energy: -60.099 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.655 local terms energy: -87.810626 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -13.970 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -135.575543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.575543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.575543 (E_RNA) where: Base-Base interactions energy: -53.588 where: short stacking energy: -50.112 Base-Backbone interact. energy: 0.455 local terms energy: -82.442403 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -4.084 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -457.262126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262126 (E_RNA) where: Base-Base interactions energy: -300.123 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.058 local terms energy: -157.081164 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.169 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -406.672555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.672555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.672555 (E_RNA) where: Base-Base interactions energy: -252.798 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.819 local terms energy: -153.055164 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -40.652 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -391.120631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.120631 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.018 local terms energy: -142.776799 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -38.042 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -306.109447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.109447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.109447 (E_RNA) where: Base-Base interactions energy: -173.329 where: short stacking energy: -96.426 Base-Backbone interact. energy: -1.300 local terms energy: -131.480415 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -24.195 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -296.528882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528882 (E_RNA) where: Base-Base interactions energy: -169.961 where: short stacking energy: -80.357 Base-Backbone interact. energy: 1.378 local terms energy: -127.945782 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -24.026 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -272.871427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.871427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.871427 (E_RNA) where: Base-Base interactions energy: -155.195 where: short stacking energy: -92.313 Base-Backbone interact. energy: -1.423 local terms energy: -116.252832 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -21.320 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: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -281.831201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.831201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.831201 (E_RNA) where: Base-Base interactions energy: -167.162 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.165 local terms energy: -114.503778 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -159.260321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.260321 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -40.899 Base-Backbone interact. energy: 0.163 local terms energy: -101.494950 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.938 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -142.992754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.992754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.992754 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.925 local terms energy: -87.428949 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -6.209 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -136.278306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.278306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.278306 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -43.380 Base-Backbone interact. energy: -0.459 local terms energy: -83.378686 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -5.865 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -430.220216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.220216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.220216 (E_RNA) where: Base-Base interactions energy: -275.691 where: short stacking energy: -142.291 Base-Backbone interact. energy: 0.580 local terms energy: -155.109285 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -43.456 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -431.268218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.268218 (E_RNA) where: Base-Base interactions energy: -295.975 where: short stacking energy: -124.345 Base-Backbone interact. energy: -1.301 local terms energy: -133.992334 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -31.103 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -378.877233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.877233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.877233 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.397 local terms energy: -145.726281 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -30.690 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -315.527494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.527494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.527494 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.078 local terms energy: -124.258858 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -29.493 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -315.604020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.604020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.604020 (E_RNA) where: Base-Base interactions energy: -180.867 where: short stacking energy: -101.972 Base-Backbone interact. energy: 0.261 local terms energy: -134.998391 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -23.793 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -294.981502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.981502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.981502 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -94.294 Base-Backbone interact. energy: -0.505 local terms energy: -119.851867 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -21.682 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -275.931322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.931322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.931322 (E_RNA) where: Base-Base interactions energy: -170.342 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.604 local terms energy: -104.985354 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -22.362 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -148.269188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.269188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.269188 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.136 local terms energy: -102.080592 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -6.294 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -140.059483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.059483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.059483 (E_RNA) where: Base-Base interactions energy: -62.605 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.514 local terms energy: -76.940654 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -140.322878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.322878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.322878 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.096 local terms energy: -91.548964 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: 0.204 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -436.035822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.035822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.035822 (E_RNA) where: Base-Base interactions energy: -277.373 where: short stacking energy: -144.390 Base-Backbone interact. energy: -1.321 local terms energy: -157.341948 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -41.839 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -442.182473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.182473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.182473 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -138.032 Base-Backbone interact. energy: -1.742 local terms energy: -153.705131 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -42.050 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -374.381963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.381963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.381963 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.393 local terms energy: -136.570598 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -28.990 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -347.583002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.583002 (E_RNA) where: Base-Base interactions energy: -209.421 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.500 local terms energy: -137.662667 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -32.304 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -308.899653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.899653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.899653 (E_RNA) where: Base-Base interactions energy: -185.445 where: short stacking energy: -101.175 Base-Backbone interact. energy: 4.984 local terms energy: -128.438225 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -27.030 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -284.192715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.192715 (E_RNA) where: Base-Base interactions energy: -155.229 where: short stacking energy: -88.515 Base-Backbone interact. energy: -1.276 local terms energy: -127.688460 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -20.730 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: 337 Temperature: 1.200000 Total energy: -297.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.102519 (E_RNA) where: Base-Base interactions energy: -180.377 where: short stacking energy: -94.844 Base-Backbone interact. energy: -1.654 local terms energy: -115.071837 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -19.728 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: 337 Temperature: 1.250000 Total energy: -186.823097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.823097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.823097 (E_RNA) where: Base-Base interactions energy: -91.419 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.815 local terms energy: -94.589348 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -6.923 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -191.751807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.751807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.751807 (E_RNA) where: Base-Base interactions energy: -102.032 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.980 local terms energy: -88.740464 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -2.644 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -140.808298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.808298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.808298 (E_RNA) where: Base-Base interactions energy: -51.593 where: short stacking energy: -40.225 Base-Backbone interact. energy: -0.373 local terms energy: -88.842396 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: 2.739 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -455.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167423 (E_RNA) where: Base-Base interactions energy: -296.294 where: short stacking energy: -142.921 Base-Backbone interact. energy: 2.468 local terms energy: -161.342200 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.909 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -408.066611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.066611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.066611 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -136.169 Base-Backbone interact. energy: 0.214 local terms energy: -154.263047 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -45.549 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -391.631975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.631975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.631975 (E_RNA) where: Base-Base interactions energy: -249.318 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.186 local terms energy: -142.127916 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -30.839 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -350.527108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.527108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.527108 (E_RNA) where: Base-Base interactions energy: -203.498 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.612 local terms energy: -146.416939 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -32.913 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -331.388844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.388844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.388844 (E_RNA) where: Base-Base interactions energy: -201.361 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.161 local terms energy: -129.866255 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -28.180 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -306.401850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.401850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.401850 (E_RNA) where: Base-Base interactions energy: -188.827 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.057 local terms energy: -117.517556 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -24.851 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -319.025365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.025365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.025365 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.273 local terms energy: -128.558243 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -28.269 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -206.676439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.676439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.676439 (E_RNA) where: Base-Base interactions energy: -108.891 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.800 local terms energy: -96.985083 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -11.810 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -140.314674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.314674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.314674 (E_RNA) where: Base-Base interactions energy: -48.825 where: short stacking energy: -42.721 Base-Backbone interact. energy: -0.492 local terms energy: -90.997550 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -4.603 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -146.540148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.540148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.540148 (E_RNA) where: Base-Base interactions energy: -72.474 where: short stacking energy: -45.656 Base-Backbone interact. energy: -2.717 local terms energy: -71.349032 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: 6.679 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -459.158203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.158203 (E_RNA) where: Base-Base interactions energy: -303.586 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.726 local terms energy: -154.845837 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -43.125 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -418.156550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.156550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.156550 (E_RNA) where: Base-Base interactions energy: -254.059 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.890 local terms energy: -163.207884 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -44.626 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -369.822438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.822438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.822438 (E_RNA) where: Base-Base interactions energy: -235.926 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.486 local terms energy: -133.410467 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -29.435 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -314.262381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.262381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.262381 (E_RNA) where: Base-Base interactions energy: -194.659 where: short stacking energy: -99.345 Base-Backbone interact. energy: -0.721 local terms energy: -118.882143 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -21.666 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -336.126000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.126000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.126000 (E_RNA) where: Base-Base interactions energy: -208.542 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.748 local terms energy: -126.836059 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -18.368 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -308.261010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.261010 (E_RNA) where: Base-Base interactions energy: -188.283 where: short stacking energy: -109.315 Base-Backbone interact. energy: 0.255 local terms energy: -120.233209 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -31.791 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -285.810981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.810981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.810981 (E_RNA) where: Base-Base interactions energy: -170.410 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.761 local terms energy: -114.640019 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -21.455 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -202.281083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.281083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.281083 (E_RNA) where: Base-Base interactions energy: -109.081 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.895 local terms energy: -92.305099 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -11.265 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -147.837618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.837618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.837618 (E_RNA) where: Base-Base interactions energy: -60.837 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.378 local terms energy: -86.622318 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -122.514604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.514604 (E_RNA) where: Base-Base interactions energy: -29.378 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.011 local terms energy: -93.125466 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -2.063 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -466.406341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.406341 (E_RNA) where: Base-Base interactions energy: -310.194 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.623 local terms energy: -155.589659 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -43.818 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -429.150784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.150784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.150784 (E_RNA) where: Base-Base interactions energy: -275.754 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.335 local terms energy: -153.061231 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -43.549 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -387.439773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.439773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.439773 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.016 local terms energy: -137.432853 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -34.469 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -343.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.821320 (E_RNA) where: Base-Base interactions energy: -207.488 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.651 local terms energy: -135.682249 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -32.023 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -331.195369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.195369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.195369 (E_RNA) where: Base-Base interactions energy: -197.943 where: short stacking energy: -102.237 Base-Backbone interact. energy: -2.202 local terms energy: -131.050469 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -24.850 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -327.852771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.852771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.852771 (E_RNA) where: Base-Base interactions energy: -201.053 where: short stacking energy: -97.059 Base-Backbone interact. energy: 0.766 local terms energy: -127.565531 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -29.075 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -285.550779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.550779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.550779 (E_RNA) where: Base-Base interactions energy: -152.720 where: short stacking energy: -82.055 Base-Backbone interact. energy: -0.649 local terms energy: -132.182039 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -26.405 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -143.227176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.227176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.227176 (E_RNA) where: Base-Base interactions energy: -60.017 where: short stacking energy: -47.928 Base-Backbone interact. energy: 2.459 local terms energy: -85.669815 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -3.637 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -141.110368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.110368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.110368 (E_RNA) where: Base-Base interactions energy: -45.339 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.399 local terms energy: -95.372176 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: 0.756 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -131.992775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.992775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.992775 (E_RNA) where: Base-Base interactions energy: -61.044 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.690 local terms energy: -70.258788 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: 4.134 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -449.996837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.996837 (E_RNA) where: Base-Base interactions energy: -303.797 where: short stacking energy: -143.211 Base-Backbone interact. energy: 0.621 local terms energy: -146.821019 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -17.722 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -406.589611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.589611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.589611 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.542 local terms energy: -151.563969 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -38.146 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -405.730759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.730759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.730759 (E_RNA) where: Base-Base interactions energy: -263.852 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.336 local terms energy: -141.543195 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -39.689 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -322.887443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887443 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -95.936 Base-Backbone interact. energy: 0.180 local terms energy: -121.725329 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -28.939 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -313.233574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.233574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.233574 (E_RNA) where: Base-Base interactions energy: -181.090 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.353 local terms energy: -131.790997 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -31.587 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -280.268800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.268800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.268800 (E_RNA) where: Base-Base interactions energy: -161.054 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.741 local terms energy: -118.473151 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -18.632 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -305.064579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.064579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.064579 (E_RNA) where: Base-Base interactions energy: -187.310 where: short stacking energy: -83.901 Base-Backbone interact. energy: 0.164 local terms energy: -117.919157 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -30.852 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -160.489970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.489970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.489970 (E_RNA) where: Base-Base interactions energy: -64.350 where: short stacking energy: -57.493 Base-Backbone interact. energy: -2.045 local terms energy: -94.095075 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -6.837 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -147.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.210303 (E_RNA) where: Base-Base interactions energy: -57.912 where: short stacking energy: -45.862 Base-Backbone interact. energy: -0.335 local terms energy: -88.963379 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -0.404 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -144.677145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.677145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.677145 (E_RNA) where: Base-Base interactions energy: -54.841 where: short stacking energy: -46.548 Base-Backbone interact. energy: 4.563 local terms energy: -94.399184 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -5.173 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -452.777781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.777781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.777781 (E_RNA) where: Base-Base interactions energy: -297.294 where: short stacking energy: -136.218 Base-Backbone interact. energy: -1.029 local terms energy: -154.454795 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.140 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -395.275217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275217 (E_RNA) where: Base-Base interactions energy: -254.986 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.184 local terms energy: -140.105416 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.881 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -381.011532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.011532 (E_RNA) where: Base-Base interactions energy: -260.820 where: short stacking energy: -125.113 Base-Backbone interact. energy: 2.193 local terms energy: -122.385147 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -29.784 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -349.727071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.727071 (E_RNA) where: Base-Base interactions energy: -222.126 where: short stacking energy: -111.425 Base-Backbone interact. energy: 1.304 local terms energy: -128.905194 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -24.638 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -318.637536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.637536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.637536 (E_RNA) where: Base-Base interactions energy: -197.199 where: short stacking energy: -111.335 Base-Backbone interact. energy: -1.431 local terms energy: -120.007336 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -25.759 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -273.236856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.236856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.236856 (E_RNA) where: Base-Base interactions energy: -157.781 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.761 local terms energy: -114.695305 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -17.361 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -309.056729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.056729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.056729 (E_RNA) where: Base-Base interactions energy: -191.933 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.033 local terms energy: -117.090756 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -25.514 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -211.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.287425 (E_RNA) where: Base-Base interactions energy: -110.576 where: short stacking energy: -74.587 Base-Backbone interact. energy: 0.191 local terms energy: -100.902837 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -9.215 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -156.953767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.953767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.953767 (E_RNA) where: Base-Base interactions energy: -52.727 where: short stacking energy: -53.527 Base-Backbone interact. energy: -0.146 local terms energy: -104.080749 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -15.332 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -142.701912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.701912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.701912 (E_RNA) where: Base-Base interactions energy: -51.594 where: short stacking energy: -43.361 Base-Backbone interact. energy: -0.297 local terms energy: -90.811429 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -1.635 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -450.060506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.060506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060506 (E_RNA) where: Base-Base interactions energy: -288.012 where: short stacking energy: -125.326 Base-Backbone interact. energy: -2.070 local terms energy: -159.978816 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -38.777 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -410.575756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.575756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.575756 (E_RNA) where: Base-Base interactions energy: -251.142 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.002 local terms energy: -159.431552 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -44.182 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -370.181747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.181747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.181747 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -109.798 Base-Backbone interact. energy: -2.084 local terms energy: -130.254081 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -28.479 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -359.730395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.730395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.730395 (E_RNA) where: Base-Base interactions energy: -220.057 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.689 local terms energy: -138.984368 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -35.552 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -328.156119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.156119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.156119 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.663 local terms energy: -132.807182 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -26.210 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -293.090546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.090546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.090546 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -78.328 Base-Backbone interact. energy: 0.550 local terms energy: -128.900392 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -17.370 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -269.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.798988 (E_RNA) where: Base-Base interactions energy: -159.043 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.719 local terms energy: -110.036727 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -15.373 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -151.953862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.953862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.953862 (E_RNA) where: Base-Base interactions energy: -46.484 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.054 local terms energy: -105.415202 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -2.766 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -154.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.503055 (E_RNA) where: Base-Base interactions energy: -70.254 where: short stacking energy: -39.285 Base-Backbone interact. energy: 1.793 local terms energy: -86.041878 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -0.810 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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -147.793323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.793323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.793323 (E_RNA) where: Base-Base interactions energy: -47.992 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.083 local terms energy: -99.717574 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -7.620 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -465.588270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.588270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.588270 (E_RNA) where: Base-Base interactions energy: -313.709 where: short stacking energy: -147.782 Base-Backbone interact. energy: -1.434 local terms energy: -150.445363 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -39.848 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -407.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.148428 (E_RNA) where: Base-Base interactions energy: -263.639 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.022 local terms energy: -143.488265 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -34.134 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -362.470133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.470133 (E_RNA) where: Base-Base interactions energy: -222.028 where: short stacking energy: -112.214 Base-Backbone interact. energy: 0.112 local terms energy: -140.553692 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -27.975 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -345.819016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.819016 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -115.799 Base-Backbone interact. energy: -1.345 local terms energy: -122.768020 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -29.847 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -331.430948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.430948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430948 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.545 local terms energy: -125.203076 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.518 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -270.712662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.712662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.712662 (E_RNA) where: Base-Base interactions energy: -142.626 where: short stacking energy: -84.296 Base-Backbone interact. energy: -0.217 local terms energy: -127.869281 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -18.780 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -288.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.125039 (E_RNA) where: Base-Base interactions energy: -163.609 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.817 local terms energy: -123.698963 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -21.743 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -146.146911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.146911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.146911 (E_RNA) where: Base-Base interactions energy: -53.390 where: short stacking energy: -44.620 Base-Backbone interact. energy: -0.307 local terms energy: -92.449799 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -1.021 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -140.561426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.561426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.561426 (E_RNA) where: Base-Base interactions energy: -47.912 where: short stacking energy: -47.912 Base-Backbone interact. energy: -1.410 local terms energy: -91.239539 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: 2.729 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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -140.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.238763 (E_RNA) where: Base-Base interactions energy: -62.371 where: short stacking energy: -43.033 Base-Backbone interact. energy: -0.962 local terms energy: -76.905801 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: 2.725 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -455.807229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.807229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.807229 (E_RNA) where: Base-Base interactions energy: -302.306 where: short stacking energy: -134.478 Base-Backbone interact. energy: -2.564 local terms energy: -150.937019 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -43.010 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -411.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.644589 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -115.638 Base-Backbone interact. energy: -1.978 local terms energy: -139.706096 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.674 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -370.166588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166588 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -120.096 Base-Backbone interact. energy: 1.648 local terms energy: -137.057263 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -32.669 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: 345 Temperature: 1.050000 Total energy: -342.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.066415 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -103.129 Base-Backbone interact. energy: -0.257 local terms energy: -132.712615 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.788 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: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -311.577859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.577859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.577859 (E_RNA) where: Base-Base interactions energy: -189.857 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.255 local terms energy: -121.465553 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -21.655 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -287.296364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.296364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.296364 (E_RNA) where: Base-Base interactions energy: -158.847 where: short stacking energy: -97.936 Base-Backbone interact. energy: 0.359 local terms energy: -128.808102 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -29.269 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -276.643527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.643527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.643527 (E_RNA) where: Base-Base interactions energy: -163.925 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.896 local terms energy: -111.822961 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -19.089 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -135.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.901437 (E_RNA) where: Base-Base interactions energy: -33.985 where: short stacking energy: -28.148 Base-Backbone interact. energy: 0.076 local terms energy: -101.991963 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -2.871 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -137.981027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.981027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.981027 (E_RNA) where: Base-Base interactions energy: -47.518 where: short stacking energy: -43.754 Base-Backbone interact. energy: -0.345 local terms energy: -90.117514 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -1.606 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -136.275531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.275531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.275531 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -33.490 Base-Backbone interact. energy: -0.651 local terms energy: -86.023960 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: 2.283 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -450.323993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.323993 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -132.707 Base-Backbone interact. energy: 5.459 local terms energy: -152.422302 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.394 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -406.280088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.280088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.280088 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.558 local terms energy: -142.037398 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -38.507 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -358.318070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.318070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.318070 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.251 local terms energy: -134.271221 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -26.946 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -347.539486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.539486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.539486 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -104.546 Base-Backbone interact. energy: -1.592 local terms energy: -118.331207 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -26.040 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: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -325.013200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.013200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.013200 (E_RNA) where: Base-Base interactions energy: -199.500 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.310 local terms energy: -125.203786 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -32.316 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -265.978508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.978508 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -83.616 Base-Backbone interact. energy: -0.212 local terms energy: -113.393551 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -15.955 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -279.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.400686 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.575 local terms energy: -111.890695 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -17.258 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -161.679472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.679472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.679472 (E_RNA) where: Base-Base interactions energy: -67.974 where: short stacking energy: -61.725 Base-Backbone interact. energy: -1.123 local terms energy: -92.582195 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -6.893 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -139.273544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.273544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.273544 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -31.565 Base-Backbone interact. energy: -1.016 local terms energy: -86.943796 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -5.905 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -129.711920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.711920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.711920 (E_RNA) where: Base-Base interactions energy: -35.934 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.227 local terms energy: -93.550852 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -6.473 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -470.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.351624 (E_RNA) where: Base-Base interactions energy: -309.653 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.175 local terms energy: -160.523728 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -44.517 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -409.831799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.831799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.831799 (E_RNA) where: Base-Base interactions energy: -265.022 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.170 local terms energy: -144.640108 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -35.930 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -360.903341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903341 (E_RNA) where: Base-Base interactions energy: -215.622 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.322 local terms energy: -144.958721 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -35.362 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -315.931545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.931545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.931545 (E_RNA) where: Base-Base interactions energy: -182.189 where: short stacking energy: -86.575 Base-Backbone interact. energy: 0.012 local terms energy: -133.753838 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -18.205 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -333.454807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.454807 (E_RNA) where: Base-Base interactions energy: -207.532 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.548 local terms energy: -125.374822 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -18.529 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -270.936597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.936597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.936597 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -85.667 Base-Backbone interact. energy: -0.268 local terms energy: -105.556825 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -19.499 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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -322.745269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.745269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.745269 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.363 local terms energy: -120.384858 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -26.977 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -153.670204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.670204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.670204 (E_RNA) where: Base-Base interactions energy: -55.097 where: short stacking energy: -53.438 Base-Backbone interact. energy: -0.064 local terms energy: -98.509405 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -10.136 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -143.374768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.374768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.374768 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -41.637 Base-Backbone interact. energy: -0.912 local terms energy: -79.917187 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -0.970 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -138.365230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.365230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.365230 (E_RNA) where: Base-Base interactions energy: -52.662 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.179 local terms energy: -85.524162 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: 0.640 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -475.921541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.921541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921541 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -143.084 Base-Backbone interact. energy: -1.810 local terms energy: -161.850153 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -46.538 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -394.685869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.685869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.685869 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -113.357 Base-Backbone interact. energy: -0.365 local terms energy: -148.844777 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -35.142 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -346.495741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.495741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.495741 (E_RNA) where: Base-Base interactions energy: -208.657 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.063 local terms energy: -137.776065 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -31.745 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -343.061699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.061699 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.110 local terms energy: -144.863556 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -29.566 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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -307.324248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.324248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.324248 (E_RNA) where: Base-Base interactions energy: -185.679 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.378 local terms energy: -121.266855 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -19.323 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -262.659254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.659254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.659254 (E_RNA) where: Base-Base interactions energy: -154.261 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.281 local terms energy: -108.117407 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -20.597 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -303.806980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.806980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.806980 (E_RNA) where: Base-Base interactions energy: -191.227 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.370 local terms energy: -112.209780 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -28.572 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -152.401142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.401142 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -39.786 Base-Backbone interact. energy: -1.513 local terms energy: -99.239563 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: 0.869 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -131.416743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.416743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.416743 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.344 local terms energy: -89.169658 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 0.288 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: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -149.280821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.280821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.280821 (E_RNA) where: Base-Base interactions energy: -51.472 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.551 local terms energy: -97.258133 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -5.865 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -476.808261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.808261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.808261 (E_RNA) where: Base-Base interactions energy: -317.936 where: short stacking energy: -155.627 Base-Backbone interact. energy: -1.442 local terms energy: -157.430609 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.977 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -400.678522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.678522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.678522 (E_RNA) where: Base-Base interactions energy: -254.836 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.318 local terms energy: -145.525091 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -35.807 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -341.213724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.213724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.213724 (E_RNA) where: Base-Base interactions energy: -206.489 where: short stacking energy: -105.391 Base-Backbone interact. energy: 0.349 local terms energy: -135.074124 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -22.853 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -340.812908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.812908 (E_RNA) where: Base-Base interactions energy: -204.192 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.368 local terms energy: -136.253505 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -29.122 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -327.838453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.838453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.838453 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -113.187 Base-Backbone interact. energy: 1.576 local terms energy: -125.344701 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -26.526 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -330.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928286 (E_RNA) where: Base-Base interactions energy: -219.102 where: short stacking energy: -107.527 Base-Backbone interact. energy: -2.249 local terms energy: -109.576997 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -29.449 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -244.979838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.979838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.979838 (E_RNA) where: Base-Base interactions energy: -127.127 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.485 local terms energy: -117.368220 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -14.303 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -174.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.809160 (E_RNA) where: Base-Base interactions energy: -79.596 where: short stacking energy: -59.839 Base-Backbone interact. energy: -0.949 local terms energy: -94.264672 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -11.185 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -139.952061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.952061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.952061 (E_RNA) where: Base-Base interactions energy: -40.217 where: short stacking energy: -38.157 Base-Backbone interact. energy: -0.196 local terms energy: -99.538872 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: 2.945 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -138.677225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.677225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.677225 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -51.941 Base-Backbone interact. energy: -1.118 local terms energy: -84.985430 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -2.681 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -463.365700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.365700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365700 (E_RNA) where: Base-Base interactions energy: -311.785 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.111 local terms energy: -151.469745 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -45.871 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -401.848286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.848286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.848286 (E_RNA) where: Base-Base interactions energy: -257.022 where: short stacking energy: -122.227 Base-Backbone interact. energy: 0.141 local terms energy: -144.967338 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -32.004 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -358.066740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.066740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.066740 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.813 local terms energy: -131.088771 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.823 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -347.375619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375619 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -104.985 Base-Backbone interact. energy: 0.503 local terms energy: -140.271124 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -31.197 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -341.225547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.225547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.225547 (E_RNA) where: Base-Base interactions energy: -213.754 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.033 local terms energy: -127.438100 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -28.035 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -302.440151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.440151 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -92.451 Base-Backbone interact. energy: -1.452 local terms energy: -118.879553 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -25.353 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -172.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.436181 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -71.057 Base-Backbone interact. energy: 0.861 local terms energy: -97.628410 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -6.402 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -244.705719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.705719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.705719 (E_RNA) where: Base-Base interactions energy: -144.724 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.230 local terms energy: -99.751171 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -17.188 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: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -147.791199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.791199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.791199 (E_RNA) where: Base-Base interactions energy: -46.320 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.275 local terms energy: -101.196025 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -8.282 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -128.289047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.289047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.289047 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -38.802 Base-Backbone interact. energy: -0.339 local terms energy: -88.341227 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.579 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -453.566814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.566814 (E_RNA) where: Base-Base interactions energy: -290.980 where: short stacking energy: -135.277 Base-Backbone interact. energy: -1.660 local terms energy: -160.926700 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -42.187 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -382.463969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.463969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.463969 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.172 local terms energy: -148.373430 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.589 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: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -326.987808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.987808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.987808 (E_RNA) where: Base-Base interactions energy: -195.617 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.256 local terms energy: -131.115595 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -28.031 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -328.928743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.928743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.928743 (E_RNA) where: Base-Base interactions energy: -199.636 where: short stacking energy: -115.797 Base-Backbone interact. energy: -1.397 local terms energy: -127.895752 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -22.362 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: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -306.587251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.587251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.587251 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.051 local terms energy: -119.759040 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -22.583 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -318.312013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.312013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.312013 (E_RNA) where: Base-Base interactions energy: -195.410 where: short stacking energy: -112.292 Base-Backbone interact. energy: -1.310 local terms energy: -121.592829 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -30.583 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -164.233989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.233989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.233989 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -58.789 Base-Backbone interact. energy: 1.195 local terms energy: -98.827612 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -4.692 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -240.638784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.638784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.638784 (E_RNA) where: Base-Base interactions energy: -136.659 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.563 local terms energy: -103.416997 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -13.130 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -140.590826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.590826 (E_RNA) where: Base-Base interactions energy: -53.640 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.461 local terms energy: -86.490503 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -3.555 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -129.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.575778 (E_RNA) where: Base-Base interactions energy: -44.380 where: short stacking energy: -41.258 Base-Backbone interact. energy: 2.419 local terms energy: -87.615099 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -3.094 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -464.214322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.214322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.214322 (E_RNA) where: Base-Base interactions energy: -304.467 where: short stacking energy: -152.274 Base-Backbone interact. energy: -1.053 local terms energy: -158.694682 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -43.640 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: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -376.865787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.865787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.865787 (E_RNA) where: Base-Base interactions energy: -223.159 where: short stacking energy: -127.612 Base-Backbone interact. energy: 1.036 local terms energy: -154.742712 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -37.579 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -358.888076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.888076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.888076 (E_RNA) where: Base-Base interactions energy: -222.174 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.246 local terms energy: -136.468188 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -31.164 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -305.311883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.311883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.311883 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.438 local terms energy: -117.032319 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -21.241 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -347.748143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748143 (E_RNA) where: Base-Base interactions energy: -225.419 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.177 local terms energy: -122.152699 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -34.234 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -283.933570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.933570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.933570 (E_RNA) where: Base-Base interactions energy: -164.109 where: short stacking energy: -85.874 Base-Backbone interact. energy: 0.197 local terms energy: -120.021132 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -19.181 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: 352 Temperature: 1.200000 Total energy: -252.187314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.187314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.187314 (E_RNA) where: Base-Base interactions energy: -140.060 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.133 local terms energy: -111.994121 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -15.327 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -147.545944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.545944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.545944 (E_RNA) where: Base-Base interactions energy: -53.994 where: short stacking energy: -47.355 Base-Backbone interact. energy: 0.143 local terms energy: -93.694637 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.942 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -149.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.463643 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.365 local terms energy: -101.077148 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -9.903 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -144.366288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.366288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.366288 (E_RNA) where: Base-Base interactions energy: -49.922 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.541 local terms energy: -93.903241 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -5.424 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: 353 Temperature: 0.900000 Total energy: -447.794624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.794624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.794624 (E_RNA) where: Base-Base interactions energy: -291.966 where: short stacking energy: -141.903 Base-Backbone interact. energy: -1.140 local terms energy: -154.689185 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -43.100 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: 353 Temperature: 0.950000 Total energy: -366.509932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.509932 (E_RNA) where: Base-Base interactions energy: -234.088 where: short stacking energy: -118.614 Base-Backbone interact. energy: 0.027 local terms energy: -132.449542 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -31.611 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -370.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.112817 (E_RNA) where: Base-Base interactions energy: -228.125 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.578 local terms energy: -141.409353 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -34.666 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -378.136944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.136944 (E_RNA) where: Base-Base interactions energy: -237.360 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.181 local terms energy: -140.595353 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -32.667 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: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -329.785186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.785186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.785186 (E_RNA) where: Base-Base interactions energy: -196.048 where: short stacking energy: -107.518 Base-Backbone interact. energy: 0.823 local terms energy: -134.560189 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -37.214 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -274.046815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.046815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.046815 (E_RNA) where: Base-Base interactions energy: -157.804 where: short stacking energy: -81.159 Base-Backbone interact. energy: 1.206 local terms energy: -117.449076 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -23.009 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -270.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.441972 (E_RNA) where: Base-Base interactions energy: -142.023 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.443 local terms energy: -127.975761 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -23.398 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -141.754246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.754246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.754246 (E_RNA) where: Base-Base interactions energy: -55.944 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.704 local terms energy: -85.106550 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -1.061 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: 353 Temperature: 1.300000 Total energy: -153.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.959535 (E_RNA) where: Base-Base interactions energy: -57.684 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.403 local terms energy: -95.872685 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -7.208 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -136.225781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.225781 (E_RNA) where: Base-Base interactions energy: -50.685 where: short stacking energy: -49.366 Base-Backbone interact. energy: -0.548 local terms energy: -84.991987 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -1.571 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: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -386.094368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.094368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.094368 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.770 local terms energy: -141.538677 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.437 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -455.898995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.898995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.898995 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -144.611 Base-Backbone interact. energy: 0.761 local terms energy: -149.669233 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -41.751 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -364.247414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.247414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247414 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.728 local terms energy: -139.776462 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -30.995 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: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -375.503143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.503143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.503143 (E_RNA) where: Base-Base interactions energy: -226.718 where: short stacking energy: -104.913 Base-Backbone interact. energy: -1.722 local terms energy: -147.062899 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -34.420 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -288.325865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.325865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.325865 (E_RNA) where: Base-Base interactions energy: -162.479 where: short stacking energy: -80.589 Base-Backbone interact. energy: 0.716 local terms energy: -126.562854 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -24.893 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -327.579588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.579588 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -98.090 Base-Backbone interact. energy: -0.308 local terms energy: -125.075652 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -25.988 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: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -256.218549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.218549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.218549 (E_RNA) where: Base-Base interactions energy: -146.558 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.787 local terms energy: -108.873804 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.812 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -152.935217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.935217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.935217 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.297 local terms energy: -85.703111 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -15.300 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -142.023232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.023232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.023232 (E_RNA) where: Base-Base interactions energy: -56.846 where: short stacking energy: -49.216 Base-Backbone interact. energy: 0.371 local terms energy: -85.547591 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: 3.994 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -148.670323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.670323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.670323 (E_RNA) where: Base-Base interactions energy: -67.785 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.561 local terms energy: -80.323799 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -7.909 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -394.165310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.165310 (E_RNA) where: Base-Base interactions energy: -237.004 where: short stacking energy: -125.728 Base-Backbone interact. energy: -0.295 local terms energy: -156.866144 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -36.802 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -466.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.233682 (E_RNA) where: Base-Base interactions energy: -315.102 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.834 local terms energy: -150.298194 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.562 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -367.415313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.415313 (E_RNA) where: Base-Base interactions energy: -229.648 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.946 local terms energy: -136.821153 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -31.373 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: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -389.475521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.475521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.475521 (E_RNA) where: Base-Base interactions energy: -247.169 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.565 local terms energy: -141.741306 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -31.532 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -285.315072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.315072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.315072 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -87.971 Base-Backbone interact. energy: 0.419 local terms energy: -117.787847 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.473 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: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -332.643088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.643088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.643088 (E_RNA) where: Base-Base interactions energy: -201.010 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.280 local terms energy: -131.352894 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -31.147 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -279.255633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.255633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.255633 (E_RNA) where: Base-Base interactions energy: -161.368 where: short stacking energy: -78.164 Base-Backbone interact. energy: -0.799 local terms energy: -117.089489 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -21.269 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -148.609921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.609921 (E_RNA) where: Base-Base interactions energy: -50.202 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.879 local terms energy: -97.529505 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -4.249 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -160.404150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.404150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.404150 (E_RNA) where: Base-Base interactions energy: -70.304 where: short stacking energy: -51.513 Base-Backbone interact. energy: -1.003 local terms energy: -89.097315 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -5.679 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -134.327432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.327432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.327432 (E_RNA) where: Base-Base interactions energy: -59.625 where: short stacking energy: -54.990 Base-Backbone interact. energy: -0.133 local terms energy: -74.569743 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -6.818 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -467.561955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.561955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.561955 (E_RNA) where: Base-Base interactions energy: -308.644 where: short stacking energy: -146.316 Base-Backbone interact. energy: -1.202 local terms energy: -157.716280 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -42.075 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -384.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.772369 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.154 local terms energy: -147.181501 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -40.866 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -353.102702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.102702 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -115.406 Base-Backbone interact. energy: 0.294 local terms energy: -130.823977 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -17.695 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: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -369.136675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136675 (E_RNA) where: Base-Base interactions energy: -231.295 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.221 local terms energy: -137.620662 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -33.740 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -334.447954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.447954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.447954 (E_RNA) where: Base-Base interactions energy: -215.439 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.735 local terms energy: -118.274362 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -25.029 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -277.840643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.840643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.840643 (E_RNA) where: Base-Base interactions energy: -157.558 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.292 local terms energy: -119.990449 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -16.597 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -264.053731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.053731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053731 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -78.875 Base-Backbone interact. energy: -1.874 local terms energy: -112.261795 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -10.239 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -154.627162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.627162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.627162 (E_RNA) where: Base-Base interactions energy: -50.538 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.189 local terms energy: -103.900005 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -15.914 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -149.311727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.311727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.311727 (E_RNA) where: Base-Base interactions energy: -54.638 where: short stacking energy: -50.860 Base-Backbone interact. energy: -2.184 local terms energy: -92.489591 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -3.609 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -133.532535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.532535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.532535 (E_RNA) where: Base-Base interactions energy: -49.367 where: short stacking energy: -40.168 Base-Backbone interact. energy: -0.210 local terms energy: -83.955596 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: 0.280 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -448.192366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.192366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.192366 (E_RNA) where: Base-Base interactions energy: -306.688 where: short stacking energy: -134.863 Base-Backbone interact. energy: 0.347 local terms energy: -141.852088 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.455 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -379.012882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.012882 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.366 local terms energy: -147.495806 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -38.489 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -364.646226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.646226 (E_RNA) where: Base-Base interactions energy: -219.415 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.033 local terms energy: -145.197431 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -33.753 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -370.463401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.463401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.463401 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -113.750 Base-Backbone interact. energy: -1.040 local terms energy: -133.813355 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -34.916 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -353.179429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.179429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.179429 (E_RNA) where: Base-Base interactions energy: -235.422 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.956 local terms energy: -116.801479 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -23.949 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -290.226080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.226080 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.568 local terms energy: -123.026957 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -25.361 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -276.202990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.202990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202990 (E_RNA) where: Base-Base interactions energy: -166.976 where: short stacking energy: -87.609 Base-Backbone interact. energy: 0.648 local terms energy: -109.874972 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -19.784 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -156.861665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.861665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.861665 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.586 local terms energy: -90.132739 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -11.917 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -150.748076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.748076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.748076 (E_RNA) where: Base-Base interactions energy: -57.200 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.282 local terms energy: -93.266304 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -5.020 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -135.316185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.316185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.316185 (E_RNA) where: Base-Base interactions energy: -49.567 where: short stacking energy: -46.994 Base-Backbone interact. energy: -2.455 local terms energy: -83.294790 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -4.184 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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -458.340322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.340322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.340322 (E_RNA) where: Base-Base interactions energy: -305.889 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.576 local terms energy: -151.875822 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.637 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -373.518686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.518686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.518686 (E_RNA) where: Base-Base interactions energy: -227.630 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.065 local terms energy: -145.824659 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -32.147 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -360.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.926500 (E_RNA) where: Base-Base interactions energy: -222.199 where: short stacking energy: -115.662 Base-Backbone interact. energy: 2.014 local terms energy: -140.741849 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -33.188 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -376.551573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.551573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.551573 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.633 local terms energy: -145.387454 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -36.918 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: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -330.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.683066 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.217 local terms energy: -111.744617 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -32.518 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -294.281273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.281273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.281273 (E_RNA) where: Base-Base interactions energy: -161.177 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.364 local terms energy: -132.740175 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -24.857 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -161.753045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.753045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.753045 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -56.998 Base-Backbone interact. energy: 2.116 local terms energy: -105.474509 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -4.229 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -266.881438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.881438 (E_RNA) where: Base-Base interactions energy: -154.639 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.079 local terms energy: -112.163372 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -21.526 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -151.704318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.704318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.704318 (E_RNA) where: Base-Base interactions energy: -55.554 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.044 local terms energy: -96.105526 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -5.171 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -135.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.206316 (E_RNA) where: Base-Base interactions energy: -49.327 where: short stacking energy: -41.949 Base-Backbone interact. energy: 4.795 local terms energy: -90.674654 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: 1.165 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -460.830745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.830745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830745 (E_RNA) where: Base-Base interactions energy: -317.913 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.093 local terms energy: -142.824785 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -43.454 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -391.661693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.661693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661693 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.676 local terms energy: -135.294131 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -30.801 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -367.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.301520 (E_RNA) where: Base-Base interactions energy: -215.647 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.164 local terms energy: -151.489850 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -36.996 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -340.668720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.668720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.668720 (E_RNA) where: Base-Base interactions energy: -208.606 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.685 local terms energy: -131.377680 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -23.108 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -333.639043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.639043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.639043 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.408 local terms energy: -119.519430 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -28.126 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: 359 Temperature: 1.150000 Total energy: -286.028471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.028471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.028471 (E_RNA) where: Base-Base interactions energy: -166.514 where: short stacking energy: -90.142 Base-Backbone interact. energy: -1.192 local terms energy: -118.322625 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -23.207 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -173.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.297872 (E_RNA) where: Base-Base interactions energy: -71.332 where: short stacking energy: -52.600 Base-Backbone interact. energy: -0.253 local terms energy: -101.712886 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -4.469 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -252.516243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.516243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.516243 (E_RNA) where: Base-Base interactions energy: -148.903 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.392 local terms energy: -103.221253 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -16.256 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -160.178731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.178731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.178731 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -52.555 Base-Backbone interact. energy: 0.601 local terms energy: -108.108480 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.827 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: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -134.330895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.330895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330895 (E_RNA) where: Base-Base interactions energy: -46.695 where: short stacking energy: -41.974 Base-Backbone interact. energy: -0.432 local terms energy: -87.203822 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -2.479 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -465.235906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.235906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.235906 (E_RNA) where: Base-Base interactions energy: -316.371 where: short stacking energy: -150.714 Base-Backbone interact. energy: -1.784 local terms energy: -147.080251 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -42.028 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -393.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191801 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.277 local terms energy: -139.452459 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -19.801 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -354.504571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.504571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504571 (E_RNA) where: Base-Base interactions energy: -215.663 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.059 local terms energy: -138.782654 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -29.388 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -333.968630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.968630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.968630 (E_RNA) where: Base-Base interactions energy: -200.628 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.645 local terms energy: -132.695278 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -28.857 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -375.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.134230 (E_RNA) where: Base-Base interactions energy: -231.619 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.517 local terms energy: -142.997905 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -35.757 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -281.608851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.608851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.608851 (E_RNA) where: Base-Base interactions energy: -166.728 where: short stacking energy: -90.348 Base-Backbone interact. energy: 1.448 local terms energy: -116.328545 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -20.666 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -246.334359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.334359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.334359 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -78.515 Base-Backbone interact. energy: 0.409 local terms energy: -104.517408 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -15.854 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: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -163.117779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.117779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.117779 (E_RNA) where: Base-Base interactions energy: -62.061 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.263 local terms energy: -100.793275 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -15.972 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -139.339675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.339675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.339675 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -37.035 Base-Backbone interact. energy: 0.938 local terms energy: -87.810029 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.857 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -132.960464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.960464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.960464 (E_RNA) where: Base-Base interactions energy: -52.608 where: short stacking energy: -48.446 Base-Backbone interact. energy: 0.322 local terms energy: -80.674032 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -5.111 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -460.596998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.596998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.596998 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -147.302 Base-Backbone interact. energy: -2.537 local terms energy: -138.803964 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -40.895 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: 361 Temperature: 0.950000 Total energy: -386.713665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713665 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.132 local terms energy: -137.063717 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -37.883 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -365.526019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.526019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526019 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.097 local terms energy: -136.893060 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -36.752 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -369.158985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.158985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158985 (E_RNA) where: Base-Base interactions energy: -228.606 where: short stacking energy: -115.796 Base-Backbone interact. energy: -1.220 local terms energy: -139.333055 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -33.480 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -322.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693970 (E_RNA) where: Base-Base interactions energy: -195.363 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.182 local terms energy: -127.148939 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -21.001 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -240.477102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.477102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477102 (E_RNA) where: Base-Base interactions energy: -128.772 where: short stacking energy: -73.799 Base-Backbone interact. energy: 0.137 local terms energy: -111.842574 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -10.277 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: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -253.402150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.402150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.402150 (E_RNA) where: Base-Base interactions energy: -141.493 where: short stacking energy: -77.021 Base-Backbone interact. energy: 0.501 local terms energy: -112.410378 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -18.145 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -162.139973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.139973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.139973 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -53.040 Base-Backbone interact. energy: 0.303 local terms energy: -98.808993 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -11.264 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -154.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.949967 (E_RNA) where: Base-Base interactions energy: -60.891 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.083 local terms energy: -93.975632 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -2.841 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -134.123262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.123262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.123262 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -40.743 Base-Backbone interact. energy: -1.401 local terms energy: -90.147993 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: 2.200 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -480.591659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.591659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.591659 (E_RNA) where: Base-Base interactions energy: -322.704 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.951 local terms energy: -156.936264 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -43.754 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -405.964801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.964801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.964801 (E_RNA) where: Base-Base interactions energy: -259.992 where: short stacking energy: -144.953 Base-Backbone interact. energy: 0.986 local terms energy: -146.958805 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.387 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -382.167819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.167819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.167819 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.148 local terms energy: -152.645270 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -35.129 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -335.751588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.751588 (E_RNA) where: Base-Base interactions energy: -202.792 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.122 local terms energy: -132.837476 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -24.074 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -315.273826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.273826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.273826 (E_RNA) where: Base-Base interactions energy: -187.168 where: short stacking energy: -95.752 Base-Backbone interact. energy: -0.198 local terms energy: -127.908021 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -26.410 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: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -250.081614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.081614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.081614 (E_RNA) where: Base-Base interactions energy: -130.078 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.543 local terms energy: -119.460731 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -19.529 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -271.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.742995 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -83.658 Base-Backbone interact. energy: 0.037 local terms energy: -119.597864 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.861 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -154.853253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.853253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.853253 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.574 local terms energy: -95.983345 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -5.071 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -147.932251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.932251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.932251 (E_RNA) where: Base-Base interactions energy: -51.425 where: short stacking energy: -46.632 Base-Backbone interact. energy: -0.422 local terms energy: -96.085730 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -7.245 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -139.593029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.593029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.593029 (E_RNA) where: Base-Base interactions energy: -54.230 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.509 local terms energy: -84.854198 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: 0.047 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -469.065748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.065748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.065748 (E_RNA) where: Base-Base interactions energy: -312.027 where: short stacking energy: -142.188 Base-Backbone interact. energy: -1.898 local terms energy: -155.140481 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -44.085 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -411.136168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.136168 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.011 local terms energy: -152.679682 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.143 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -377.064965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064965 (E_RNA) where: Base-Base interactions energy: -239.597 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.048 local terms energy: -137.420302 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -35.724 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -311.639368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.639368 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -98.236 Base-Backbone interact. energy: 3.804 local terms energy: -134.274985 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -25.787 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -319.567354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.567354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.567354 (E_RNA) where: Base-Base interactions energy: -200.092 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.983 local terms energy: -118.492354 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.484 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -264.914778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.914778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.914778 (E_RNA) where: Base-Base interactions energy: -144.865 where: short stacking energy: -84.086 Base-Backbone interact. energy: 0.525 local terms energy: -120.575517 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -18.428 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: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -254.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.855025 (E_RNA) where: Base-Base interactions energy: -143.926 where: short stacking energy: -70.255 Base-Backbone interact. energy: -1.707 local terms energy: -109.222304 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -14.437 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -154.562209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.562209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.562209 (E_RNA) where: Base-Base interactions energy: -78.055 where: short stacking energy: -61.638 Base-Backbone interact. energy: 0.382 local terms energy: -76.889463 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -3.653 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -135.865369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.865369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.865369 (E_RNA) where: Base-Base interactions energy: -52.209 where: short stacking energy: -48.320 Base-Backbone interact. energy: -1.245 local terms energy: -82.411058 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -2.663 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -131.858374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.858374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.858374 (E_RNA) where: Base-Base interactions energy: -54.012 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.489 local terms energy: -77.357579 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: 0.684 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -467.508255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.508255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.508255 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -141.937 Base-Backbone interact. energy: -1.970 local terms energy: -149.317560 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -42.019 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -416.743823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.743823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.743823 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.077 local terms energy: -153.201122 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -42.671 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -382.607953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.607953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607953 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.685 local terms energy: -129.424081 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -37.797 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -314.385077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385077 (E_RNA) where: Base-Base interactions energy: -189.849 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.921 local terms energy: -123.614888 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -22.879 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -303.186330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.186330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.186330 (E_RNA) where: Base-Base interactions energy: -185.099 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.559 local terms energy: -117.527685 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -16.711 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -255.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686794 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.269 local terms energy: -116.692193 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -20.136 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -269.689777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.689777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.689777 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -76.394 Base-Backbone interact. energy: 0.457 local terms energy: -127.347836 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -16.241 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -144.687829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.687829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.687829 (E_RNA) where: Base-Base interactions energy: -64.184 where: short stacking energy: -59.796 Base-Backbone interact. energy: 1.366 local terms energy: -81.869761 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -12.337 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: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -153.682576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.682576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.682576 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.766 local terms energy: -96.941343 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 6.388 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -131.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.785761 (E_RNA) where: Base-Base interactions energy: -57.595 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.798 local terms energy: -73.392805 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: 2.785 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -460.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.311095 (E_RNA) where: Base-Base interactions energy: -313.851 where: short stacking energy: -138.005 Base-Backbone interact. energy: -1.999 local terms energy: -144.461564 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -31.098 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -388.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.671895 (E_RNA) where: Base-Base interactions energy: -243.164 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.693 local terms energy: -144.814688 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -37.766 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -412.032345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.032345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.032345 (E_RNA) where: Base-Base interactions energy: -266.137 where: short stacking energy: -128.998 Base-Backbone interact. energy: -0.003 local terms energy: -145.892718 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -41.665 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -337.161550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.161550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.161550 (E_RNA) where: Base-Base interactions energy: -213.176 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.180 local terms energy: -123.805840 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -23.001 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -306.376184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.376184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376184 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -103.691 Base-Backbone interact. energy: -2.463 local terms energy: -113.995935 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -25.303 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -258.320501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.320501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.320501 (E_RNA) where: Base-Base interactions energy: -147.270 where: short stacking energy: -78.890 Base-Backbone interact. energy: 2.311 local terms energy: -113.361059 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -21.350 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -281.381048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.381048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.381048 (E_RNA) where: Base-Base interactions energy: -165.991 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.819 local terms energy: -114.571480 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -21.099 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -162.455863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.455863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.455863 (E_RNA) where: Base-Base interactions energy: -57.695 where: short stacking energy: -52.160 Base-Backbone interact. energy: -0.693 local terms energy: -104.067635 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -12.180 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -153.968368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.968368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.968368 (E_RNA) where: Base-Base interactions energy: -57.329 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.293 local terms energy: -96.345785 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -5.889 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: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -146.620248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.620248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.620248 (E_RNA) where: Base-Base interactions energy: -48.729 where: short stacking energy: -46.992 Base-Backbone interact. energy: -0.968 local terms energy: -96.922939 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -6.612 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -466.668415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.668415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.668415 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -147.214 Base-Backbone interact. energy: -0.367 local terms energy: -152.224902 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -42.079 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -422.246211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.246211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.246211 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -140.960 Base-Backbone interact. energy: -1.131 local terms energy: -159.199788 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -44.710 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -353.617361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617361 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -117.471 Base-Backbone interact. energy: 0.169 local terms energy: -126.308551 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -24.425 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -382.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.711075 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.488 local terms energy: -138.412163 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -33.719 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -327.416271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.416271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416271 (E_RNA) where: Base-Base interactions energy: -205.555 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.288 local terms energy: -121.574073 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -19.639 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -272.702921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.702921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.702921 (E_RNA) where: Base-Base interactions energy: -157.079 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.411 local terms energy: -115.212976 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -14.932 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -272.572357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.572357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.572357 (E_RNA) where: Base-Base interactions energy: -164.298 where: short stacking energy: -95.781 Base-Backbone interact. energy: -1.119 local terms energy: -107.155370 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -17.867 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -160.634571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.634571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.634571 (E_RNA) where: Base-Base interactions energy: -72.884 where: short stacking energy: -46.843 Base-Backbone interact. energy: 3.102 local terms energy: -90.852824 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: 0.542 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -150.802386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.802386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.802386 (E_RNA) where: Base-Base interactions energy: -57.348 where: short stacking energy: -53.967 Base-Backbone interact. energy: -0.259 local terms energy: -93.195725 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -0.158 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -126.154981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.154981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154981 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -40.378 Base-Backbone interact. energy: -0.305 local terms energy: -80.617300 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -4.392 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -463.235198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.235198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.235198 (E_RNA) where: Base-Base interactions energy: -309.179 where: short stacking energy: -139.507 Base-Backbone interact. energy: -1.868 local terms energy: -152.188835 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -41.888 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -411.324081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324081 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -140.565 Base-Backbone interact. energy: -0.269 local terms energy: -150.810899 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -44.357 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -357.242939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.242939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.242939 (E_RNA) where: Base-Base interactions energy: -221.586 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.280 local terms energy: -135.376679 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -34.515 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -379.923663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923663 (E_RNA) where: Base-Base interactions energy: -252.997 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.143 local terms energy: -126.784301 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -27.988 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -302.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.708559 (E_RNA) where: Base-Base interactions energy: -171.717 where: short stacking energy: -85.922 Base-Backbone interact. energy: -1.048 local terms energy: -129.942856 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -22.507 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -300.209565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.209565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209565 (E_RNA) where: Base-Base interactions energy: -181.208 where: short stacking energy: -107.369 Base-Backbone interact. energy: 1.028 local terms energy: -120.029284 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -31.022 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -292.025600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.025600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.025600 (E_RNA) where: Base-Base interactions energy: -161.937 where: short stacking energy: -93.462 Base-Backbone interact. energy: 0.563 local terms energy: -130.651277 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -22.434 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -150.831442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.831442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.831442 (E_RNA) where: Base-Base interactions energy: -49.138 where: short stacking energy: -49.138 Base-Backbone interact. energy: 0.200 local terms energy: -101.893784 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -2.818 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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -139.492220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.492220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.492220 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -37.219 Base-Backbone interact. energy: 0.554 local terms energy: -99.791007 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -1.031 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: 367 Temperature: 1.350000 Total energy: -140.111219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.111219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.111219 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -43.878 Base-Backbone interact. energy: -0.160 local terms energy: -96.073013 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -1.608 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -472.540484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.540484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540484 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.976 local terms energy: -158.934193 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -42.703 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: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -390.717559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717559 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.250 local terms energy: -149.809616 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -33.462 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -387.164517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.164517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.164517 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.584 local terms energy: -134.895785 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -30.977 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: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -355.204544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.204544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.204544 (E_RNA) where: Base-Base interactions energy: -220.647 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.273 local terms energy: -134.284724 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -31.718 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -290.684187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.684187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.684187 (E_RNA) where: Base-Base interactions energy: -170.881 where: short stacking energy: -86.250 Base-Backbone interact. energy: 5.637 local terms energy: -125.439754 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -21.028 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -323.491905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.491905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491905 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -116.674 Base-Backbone interact. energy: 0.908 local terms energy: -127.575018 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -29.827 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: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -253.991481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.991481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.991481 (E_RNA) where: Base-Base interactions energy: -143.108 where: short stacking energy: -73.175 Base-Backbone interact. energy: 1.868 local terms energy: -112.751410 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -13.426 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -159.145363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.145363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.145363 (E_RNA) where: Base-Base interactions energy: -62.631 where: short stacking energy: -53.654 Base-Backbone interact. energy: 0.227 local terms energy: -96.741446 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -8.270 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -137.008187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.008187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.008187 (E_RNA) where: Base-Base interactions energy: -56.437 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.532 local terms energy: -80.039038 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -13.093 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -147.567703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.567703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.567703 (E_RNA) where: Base-Base interactions energy: -59.865 where: short stacking energy: -57.793 Base-Backbone interact. energy: 0.281 local terms energy: -87.983361 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -7.571 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -457.422273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.422273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.422273 (E_RNA) where: Base-Base interactions energy: -297.988 where: short stacking energy: -134.020 Base-Backbone interact. energy: -1.947 local terms energy: -157.487587 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -39.688 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -395.837965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.837965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.837965 (E_RNA) where: Base-Base interactions energy: -249.867 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.408 local terms energy: -145.563040 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -39.445 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -375.800365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800365 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -109.552 Base-Backbone interact. energy: -0.215 local terms energy: -139.610133 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -25.761 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -352.328309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.328309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328309 (E_RNA) where: Base-Base interactions energy: -238.358 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.470 local terms energy: -113.501048 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -22.881 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -295.717407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.717407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.717407 (E_RNA) where: Base-Base interactions energy: -169.726 where: short stacking energy: -107.102 Base-Backbone interact. energy: -0.044 local terms energy: -125.947453 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -29.101 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: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -307.302592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.302592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.302592 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -108.326 Base-Backbone interact. energy: -1.348 local terms energy: -119.308562 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -22.505 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -267.473020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.473020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.473020 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.212 local terms energy: -121.957430 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -15.123 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -159.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.640791 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -50.863 Base-Backbone interact. energy: 1.076 local terms energy: -94.742833 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: 0.376 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -143.996068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.996068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.996068 (E_RNA) where: Base-Base interactions energy: -57.695 where: short stacking energy: -53.602 Base-Backbone interact. energy: 0.616 local terms energy: -86.917654 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -0.615 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -138.224702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.224702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.224702 (E_RNA) where: Base-Base interactions energy: -44.634 where: short stacking energy: -43.099 Base-Backbone interact. energy: -0.245 local terms energy: -93.345640 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -4.597 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -445.906756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.906756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.906756 (E_RNA) where: Base-Base interactions energy: -285.925 where: short stacking energy: -143.142 Base-Backbone interact. energy: -1.287 local terms energy: -158.695046 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -18.715 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -391.550653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.550653 (E_RNA) where: Base-Base interactions energy: -251.750 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.483 local terms energy: -139.317248 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.322 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -371.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.792841 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -97.407 Base-Backbone interact. energy: 1.035 local terms energy: -132.058354 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -23.375 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -370.023268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.023268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.023268 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -125.411 Base-Backbone interact. energy: -1.058 local terms energy: -143.602990 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -38.792 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -312.284169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.284169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.284169 (E_RNA) where: Base-Base interactions energy: -191.700 where: short stacking energy: -109.647 Base-Backbone interact. energy: 0.544 local terms energy: -121.128105 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -28.128 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -267.059854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.059854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.059854 (E_RNA) where: Base-Base interactions energy: -148.400 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.850 local terms energy: -117.810652 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -19.516 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -258.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.424781 (E_RNA) where: Base-Base interactions energy: -145.362 where: short stacking energy: -70.902 Base-Backbone interact. energy: 1.801 local terms energy: -114.864404 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -13.734 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -148.554385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.554385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.554385 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.637 local terms energy: -90.146864 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: 1.860 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -148.908984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.908984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.908984 (E_RNA) where: Base-Base interactions energy: -52.599 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.694 local terms energy: -95.616398 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -2.796 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: 370 Temperature: 1.350000 Total energy: -186.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.738820 (E_RNA) where: Base-Base interactions energy: -99.023 where: short stacking energy: -59.442 Base-Backbone interact. energy: -0.571 local terms energy: -87.145152 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -2.046 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -453.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.166673 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -139.231 Base-Backbone interact. energy: -1.798 local terms energy: -149.239214 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -44.410 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -410.639365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639365 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -122.168 Base-Backbone interact. energy: -1.195 local terms energy: -155.652960 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -38.528 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -376.851311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.851311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851311 (E_RNA) where: Base-Base interactions energy: -238.263 where: short stacking energy: -114.155 Base-Backbone interact. energy: -3.904 local terms energy: -134.685089 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -26.688 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -366.182628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.182628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.182628 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.520 local terms energy: -134.786549 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -30.933 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -296.894545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.894545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.894545 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.106 local terms energy: -118.407179 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.369 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: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -287.316134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.316134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.316134 (E_RNA) where: Base-Base interactions energy: -160.680 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.382 local terms energy: -126.254906 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -24.840 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -261.945160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.945160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.945160 (E_RNA) where: Base-Base interactions energy: -168.775 where: short stacking energy: -78.176 Base-Backbone interact. energy: 0.477 local terms energy: -93.646923 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -16.320 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -149.154419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.154419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.154419 (E_RNA) where: Base-Base interactions energy: -64.314 where: short stacking energy: -62.044 Base-Backbone interact. energy: -0.224 local terms energy: -84.616276 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -0.424 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -149.862015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.862015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.862015 (E_RNA) where: Base-Base interactions energy: -56.501 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.307 local terms energy: -93.054913 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -4.214 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -143.231275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.231275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.231275 (E_RNA) where: Base-Base interactions energy: -52.376 where: short stacking energy: -42.486 Base-Backbone interact. energy: 0.278 local terms energy: -91.133036 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: 5.497 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: 372 Temperature: 0.900000 Total energy: -448.506370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.506370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.506370 (E_RNA) where: Base-Base interactions energy: -294.815 where: short stacking energy: -136.165 Base-Backbone interact. energy: -3.027 local terms energy: -150.664416 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -42.497 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -397.605924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.605924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605924 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -121.403 Base-Backbone interact. energy: -2.671 local terms energy: -153.447489 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -37.134 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -363.557242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.557242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557242 (E_RNA) where: Base-Base interactions energy: -234.109 where: short stacking energy: -117.449 Base-Backbone interact. energy: -0.097 local terms energy: -129.350828 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.215 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: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -364.557255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.557255 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -121.077 Base-Backbone interact. energy: -1.949 local terms energy: -137.798822 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -33.305 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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -293.574203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.574203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.574203 (E_RNA) where: Base-Base interactions energy: -163.365 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.092 local terms energy: -130.116510 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -25.649 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -263.190777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.190777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.190777 (E_RNA) where: Base-Base interactions energy: -146.809 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.883 local terms energy: -115.498180 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -10.955 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -243.036102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.036102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.036102 (E_RNA) where: Base-Base interactions energy: -142.019 where: short stacking energy: -70.066 Base-Backbone interact. energy: 0.838 local terms energy: -101.855162 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -14.639 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -169.486394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.486394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.486394 (E_RNA) where: Base-Base interactions energy: -74.138 where: short stacking energy: -50.079 Base-Backbone interact. energy: -0.123 local terms energy: -95.225064 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -3.828 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -138.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646249 (E_RNA) where: Base-Base interactions energy: -52.250 where: short stacking energy: -46.012 Base-Backbone interact. energy: -0.376 local terms energy: -86.020769 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: 0.956 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -130.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.201070 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.329 local terms energy: -85.339891 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: 4.957 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -457.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.305999 (E_RNA) where: Base-Base interactions energy: -309.484 where: short stacking energy: -143.958 Base-Backbone interact. energy: 1.070 local terms energy: -148.891894 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -43.274 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -388.092157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.092157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.092157 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.076 local terms energy: -143.160961 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.173 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -366.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214187 (E_RNA) where: Base-Base interactions energy: -230.962 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.097 local terms energy: -135.154798 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -26.087 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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -356.629827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.629827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.629827 (E_RNA) where: Base-Base interactions energy: -219.410 where: short stacking energy: -124.245 Base-Backbone interact. energy: -1.243 local terms energy: -135.976095 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -32.272 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -292.802776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.802776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.802776 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -87.255 Base-Backbone interact. energy: 0.054 local terms energy: -128.144381 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -16.537 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: 373 Temperature: 1.150000 Total energy: -251.754092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.754092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.754092 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -72.330 Base-Backbone interact. energy: 0.191 local terms energy: -102.677652 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -13.891 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -264.325082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.325082 (E_RNA) where: Base-Base interactions energy: -155.765 where: short stacking energy: -80.215 Base-Backbone interact. energy: 0.390 local terms energy: -108.950456 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -18.815 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -152.612872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.612872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.612872 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -48.482 Base-Backbone interact. energy: -1.139 local terms energy: -102.991695 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -9.081 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -147.819848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.819848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.819848 (E_RNA) where: Base-Base interactions energy: -55.651 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.305 local terms energy: -91.863735 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -0.535 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -148.665545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.665545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.665545 (E_RNA) where: Base-Base interactions energy: -60.077 where: short stacking energy: -50.704 Base-Backbone interact. energy: 0.051 local terms energy: -88.639304 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -0.952 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -456.261825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.261825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.261825 (E_RNA) where: Base-Base interactions energy: -301.775 where: short stacking energy: -139.379 Base-Backbone interact. energy: -1.078 local terms energy: -153.409463 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -40.352 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -402.702490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.702490 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.237 local terms energy: -151.474998 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -40.731 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -355.887129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.887129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.887129 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -117.141 Base-Backbone interact. energy: -1.105 local terms energy: -133.941831 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -27.920 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -355.483943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483943 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -105.767 Base-Backbone interact. energy: 1.014 local terms energy: -138.664498 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -32.291 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -281.169734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.169734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.169734 (E_RNA) where: Base-Base interactions energy: -163.073 where: short stacking energy: -85.147 Base-Backbone interact. energy: 0.397 local terms energy: -118.493622 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -21.905 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -286.475581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.475581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.475581 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -96.302 Base-Backbone interact. energy: 0.013 local terms energy: -118.277475 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -19.061 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: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -250.299275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.299275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.299275 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -65.698 Base-Backbone interact. energy: -1.439 local terms energy: -98.813426 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -5.001 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -154.832387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.832387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.832387 (E_RNA) where: Base-Base interactions energy: -56.689 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.410 local terms energy: -97.733382 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 4.120 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: 374 Temperature: 1.300000 Total energy: -140.397439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.397439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.397439 (E_RNA) where: Base-Base interactions energy: -44.804 where: short stacking energy: -38.371 Base-Backbone interact. energy: 3.377 local terms energy: -98.970087 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -6.618 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -144.692840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.692840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.692840 (E_RNA) where: Base-Base interactions energy: -56.504 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.649 local terms energy: -87.540293 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -3.710 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -454.716775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.716775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.716775 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -144.741 Base-Backbone interact. energy: -2.625 local terms energy: -141.727100 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.716 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -390.708791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.708791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.708791 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.094 local terms energy: -161.419483 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -24.379 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -361.292931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.292931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.292931 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.326 local terms energy: -134.640098 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -28.081 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -349.555608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.555608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.555608 (E_RNA) where: Base-Base interactions energy: -217.167 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.014 local terms energy: -132.375124 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -29.595 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: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -287.743041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.743041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.743041 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.301 local terms energy: -136.415064 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -267.668090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.668090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.668090 (E_RNA) where: Base-Base interactions energy: -150.487 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.701 local terms energy: -116.479804 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -10.904 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -305.472018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.472018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.472018 (E_RNA) where: Base-Base interactions energy: -184.698 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.130 local terms energy: -120.644564 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -27.204 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -199.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.978317 (E_RNA) where: Base-Base interactions energy: -103.907 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.214 local terms energy: -95.857279 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -8.809 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -148.757818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.757818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.757818 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.319 local terms energy: -94.101091 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -0.281 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -130.645994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.645994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.645994 (E_RNA) where: Base-Base interactions energy: -32.832 where: short stacking energy: -27.704 Base-Backbone interact. energy: -1.146 local terms energy: -96.668285 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -1.536 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -454.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077203 (E_RNA) where: Base-Base interactions energy: -299.311 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.928 local terms energy: -153.837454 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -45.925 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: 376 Temperature: 0.950000 Total energy: -403.323818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.323818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.323818 (E_RNA) where: Base-Base interactions energy: -250.714 where: short stacking energy: -133.698 Base-Backbone interact. energy: -1.857 local terms energy: -150.752986 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -44.718 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -356.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.187338 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -111.052 Base-Backbone interact. energy: -1.400 local terms energy: -138.188074 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -29.732 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -373.104793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.104793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104793 (E_RNA) where: Base-Base interactions energy: -227.477 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.630 local terms energy: -144.997978 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -17.116 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -311.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.052880 (E_RNA) where: Base-Base interactions energy: -192.496 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.866 local terms energy: -117.690441 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -24.118 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -269.846701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.846701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.846701 (E_RNA) where: Base-Base interactions energy: -161.778 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.399 local terms energy: -107.669209 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -12.652 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -247.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.412090 (E_RNA) where: Base-Base interactions energy: -136.753 where: short stacking energy: -61.797 Base-Backbone interact. energy: -1.264 local terms energy: -109.394547 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -11.406 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -258.814982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.814982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.814982 (E_RNA) where: Base-Base interactions energy: -152.922 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.316 local terms energy: -105.576813 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -19.010 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -144.489093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.489093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.489093 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.178 local terms energy: -92.331963 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -8.093 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -124.559181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.559181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.559181 (E_RNA) where: Base-Base interactions energy: -51.293 where: short stacking energy: -34.958 Base-Backbone interact. energy: 0.352 local terms energy: -73.618267 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: 5.175 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -447.740451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.740451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.740451 (E_RNA) where: Base-Base interactions energy: -289.436 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.774 local terms energy: -159.078949 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -39.162 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -388.080907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.080907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.080907 (E_RNA) where: Base-Base interactions energy: -244.794 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.252 local terms energy: -143.034665 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -35.029 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -350.352906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.352906 (E_RNA) where: Base-Base interactions energy: -214.162 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.608 local terms energy: -135.582431 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -29.492 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -370.412185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.412185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.412185 (E_RNA) where: Base-Base interactions energy: -236.024 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.443 local terms energy: -133.944417 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -37.310 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: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -332.605162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.605162 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.587 local terms energy: -135.446915 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -27.680 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -328.415951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.415951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.415951 (E_RNA) where: Base-Base interactions energy: -199.755 where: short stacking energy: -109.058 Base-Backbone interact. energy: -0.015 local terms energy: -128.645396 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -28.909 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -184.946077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.946077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.946077 (E_RNA) where: Base-Base interactions energy: -92.910 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.667 local terms energy: -91.369218 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -2.987 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -257.714114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.714114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.714114 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.194 local terms energy: -105.245333 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -10.086 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -138.084446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.084446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.084446 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.410 local terms energy: -88.452563 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -2.196 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -143.701033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.701033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.701033 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -47.185 Base-Backbone interact. energy: -0.383 local terms energy: -93.779121 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: 2.388 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -449.059693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.059693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.059693 (E_RNA) where: Base-Base interactions energy: -293.541 where: short stacking energy: -140.178 Base-Backbone interact. energy: -1.500 local terms energy: -154.019085 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -43.360 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -389.946118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946118 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.667 local terms energy: -152.626648 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -36.094 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -371.975359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975359 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.419 local terms energy: -141.241588 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -37.263 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -378.209962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.209962 (E_RNA) where: Base-Base interactions energy: -236.419 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.099 local terms energy: -141.691927 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -36.273 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -354.524655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524655 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.089 local terms energy: -139.765070 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -38.835 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -287.784156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.784156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784156 (E_RNA) where: Base-Base interactions energy: -170.855 where: short stacking energy: -92.050 Base-Backbone interact. energy: 0.186 local terms energy: -117.115206 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.249 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -253.447111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.447111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.447111 (E_RNA) where: Base-Base interactions energy: -149.065 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.392 local terms energy: -103.990524 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -15.358 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -163.871257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.871257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.871257 (E_RNA) where: Base-Base interactions energy: -78.219 where: short stacking energy: -63.645 Base-Backbone interact. energy: 0.734 local terms energy: -86.387039 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -8.304 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -158.901946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.901946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.901946 (E_RNA) where: Base-Base interactions energy: -74.539 where: short stacking energy: -59.163 Base-Backbone interact. energy: 1.564 local terms energy: -85.926863 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -3.135 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -126.073901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.073901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.073901 (E_RNA) where: Base-Base interactions energy: -50.704 where: short stacking energy: -44.972 Base-Backbone interact. energy: 1.052 local terms energy: -76.421772 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: 1.022 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: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -446.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.731112 (E_RNA) where: Base-Base interactions energy: -287.730 where: short stacking energy: -148.926 Base-Backbone interact. energy: -2.542 local terms energy: -156.459516 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -42.684 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -406.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.265852 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -131.315 Base-Backbone interact. energy: -1.334 local terms energy: -153.393483 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.692 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -403.311228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.311228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.311228 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.329 local terms energy: -139.149447 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -30.854 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -355.650437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.650437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.650437 (E_RNA) where: Base-Base interactions energy: -213.206 where: short stacking energy: -107.255 Base-Backbone interact. energy: -1.694 local terms energy: -140.750407 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -30.002 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -362.688329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.688329 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.242 local terms energy: -133.928242 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -30.628 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: 379 Temperature: 1.150000 Total energy: -290.687435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.687435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.687435 (E_RNA) where: Base-Base interactions energy: -175.383 where: short stacking energy: -75.202 Base-Backbone interact. energy: 1.001 local terms energy: -116.305092 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -19.282 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -242.938012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.938012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.938012 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.466 local terms energy: -106.955799 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -14.949 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -155.048757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.048757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.048757 (E_RNA) where: Base-Base interactions energy: -66.670 where: short stacking energy: -61.079 Base-Backbone interact. energy: -0.345 local terms energy: -88.033963 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: 2.787 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -160.159336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.159336 (E_RNA) where: Base-Base interactions energy: -66.908 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.383 local terms energy: -92.868795 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -1.674 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -135.002759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.002759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.002759 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -43.187 Base-Backbone interact. energy: -0.279 local terms energy: -90.162651 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -2.601 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -449.061285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.061285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.061285 (E_RNA) where: Base-Base interactions energy: -294.656 where: short stacking energy: -133.524 Base-Backbone interact. energy: -1.601 local terms energy: -152.804639 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -39.937 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -419.752606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.752606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752606 (E_RNA) where: Base-Base interactions energy: -265.501 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.117 local terms energy: -154.133947 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -41.914 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -416.948578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.948578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.948578 (E_RNA) where: Base-Base interactions energy: -275.356 where: short stacking energy: -133.112 Base-Backbone interact. energy: 0.574 local terms energy: -142.166669 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.371 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -364.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019151 (E_RNA) where: Base-Base interactions energy: -214.682 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.255 local terms energy: -149.082519 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -39.328 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -341.701744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.701744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.701744 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -109.919 Base-Backbone interact. energy: 0.438 local terms energy: -129.451415 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -25.707 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -283.201347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.201347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.201347 (E_RNA) where: Base-Base interactions energy: -164.917 where: short stacking energy: -95.497 Base-Backbone interact. energy: -1.436 local terms energy: -116.848380 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -22.669 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -259.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.447320 (E_RNA) where: Base-Base interactions energy: -148.303 where: short stacking energy: -68.503 Base-Backbone interact. energy: 0.225 local terms energy: -111.368704 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -15.476 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -165.005633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.005633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.005633 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -63.671 Base-Backbone interact. energy: 0.248 local terms energy: -88.529035 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -6.471 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -141.627099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.627099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.627099 (E_RNA) where: Base-Base interactions energy: -58.639 where: short stacking energy: -48.603 Base-Backbone interact. energy: -1.558 local terms energy: -81.429709 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -2.054 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: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -133.757175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.757175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.757175 (E_RNA) where: Base-Base interactions energy: -41.266 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.560 local terms energy: -91.930973 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: 0.036 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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -452.159041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.159041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.159041 (E_RNA) where: Base-Base interactions energy: -291.499 where: short stacking energy: -136.045 Base-Backbone interact. energy: -1.361 local terms energy: -159.298957 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -42.700 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -423.187291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.187291 (E_RNA) where: Base-Base interactions energy: -274.944 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.241 local terms energy: -148.003151 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -37.467 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -418.562305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.562305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.562305 (E_RNA) where: Base-Base interactions energy: -267.246 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.069 local terms energy: -151.247080 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.203 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -339.921186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.921186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.921186 (E_RNA) where: Base-Base interactions energy: -214.349 where: short stacking energy: -106.498 Base-Backbone interact. energy: -0.534 local terms energy: -125.038026 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -28.546 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: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -335.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.086868 (E_RNA) where: Base-Base interactions energy: -202.601 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.190 local terms energy: -132.296058 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -34.062 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: 381 Temperature: 1.150000 Total energy: -275.560170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.560170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.560170 (E_RNA) where: Base-Base interactions energy: -148.605 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.816 local terms energy: -126.138890 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -17.780 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -256.432245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432245 (E_RNA) where: Base-Base interactions energy: -155.099 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.332 local terms energy: -101.000385 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -13.569 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -143.612041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.612041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.612041 (E_RNA) where: Base-Base interactions energy: -50.423 where: short stacking energy: -47.974 Base-Backbone interact. energy: 0.941 local terms energy: -94.129414 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: 0.986 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -168.951787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.951787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.951787 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -51.780 Base-Backbone interact. energy: 0.220 local terms energy: -107.087519 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.326 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -130.568532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.568532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.568532 (E_RNA) where: Base-Base interactions energy: -49.652 where: short stacking energy: -37.682 Base-Backbone interact. energy: -1.351 local terms energy: -79.565516 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 2.553 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: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -420.626429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.626429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626429 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.400 local terms energy: -157.970453 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -41.293 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -447.407128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.407128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.407128 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.865 local terms energy: -142.491586 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -43.174 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -402.596350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.596350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.596350 (E_RNA) where: Base-Base interactions energy: -251.258 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.004 local terms energy: -151.334640 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -38.938 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: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -328.576651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.576651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.576651 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.205 local terms energy: -121.890814 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -23.542 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -345.031270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.031270 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -115.651 Base-Backbone interact. energy: -1.022 local terms energy: -130.742453 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -29.825 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -275.296267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.296267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.296267 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -82.405 Base-Backbone interact. energy: 3.018 local terms energy: -126.313539 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -22.675 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -246.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.178379 (E_RNA) where: Base-Base interactions energy: -151.075 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.824 local terms energy: -94.278830 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -9.473 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -155.562211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.562211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.562211 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.849 local terms energy: -107.532363 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -11.858 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -133.222199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.222199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.222199 (E_RNA) where: Base-Base interactions energy: -54.097 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.774 local terms energy: -78.351250 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: 6.949 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -134.588619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.588619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.588619 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -24.310 Base-Backbone interact. energy: -0.698 local terms energy: -95.026786 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 3.817 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -421.975781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.975781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.975781 (E_RNA) where: Base-Base interactions energy: -268.515 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.557 local terms energy: -152.903782 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -38.942 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: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -437.335004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.335004 (E_RNA) where: Base-Base interactions energy: -290.145 where: short stacking energy: -141.309 Base-Backbone interact. energy: 0.417 local terms energy: -147.606991 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.830 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: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -399.070898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070898 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.406 local terms energy: -149.740306 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -43.117 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -349.270144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.270144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.270144 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.481 local terms energy: -135.249693 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -30.553 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -324.686994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.686994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.686994 (E_RNA) where: Base-Base interactions energy: -189.493 where: short stacking energy: -90.520 Base-Backbone interact. energy: -1.609 local terms energy: -133.585439 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -22.605 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: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -282.909430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909430 (E_RNA) where: Base-Base interactions energy: -172.129 where: short stacking energy: -91.331 Base-Backbone interact. energy: -1.264 local terms energy: -109.516057 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -21.674 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: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -240.767003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.767003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.767003 (E_RNA) where: Base-Base interactions energy: -136.824 where: short stacking energy: -62.995 Base-Backbone interact. energy: 2.673 local terms energy: -106.615814 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -12.605 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -150.425117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.425117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.425117 (E_RNA) where: Base-Base interactions energy: -57.872 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.206 local terms energy: -92.347469 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -1.619 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -148.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.868387 (E_RNA) where: Base-Base interactions energy: -53.309 where: short stacking energy: -53.309 Base-Backbone interact. energy: -0.488 local terms energy: -95.071307 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -5.552 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -150.438532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.438532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.438532 (E_RNA) where: Base-Base interactions energy: -50.564 where: short stacking energy: -45.397 Base-Backbone interact. energy: 1.505 local terms energy: -101.379874 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -5.723 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -455.047664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.047664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047664 (E_RNA) where: Base-Base interactions energy: -303.310 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.782 local terms energy: -150.955664 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.541 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -427.391733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.391733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.391733 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -130.734 Base-Backbone interact. energy: -3.052 local terms energy: -156.731569 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -38.894 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -395.621466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.621466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.621466 (E_RNA) where: Base-Base interactions energy: -243.565 where: short stacking energy: -129.136 Base-Backbone interact. energy: 0.900 local terms energy: -152.956574 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -38.646 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -352.530134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.530134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.530134 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.060 local terms energy: -131.990281 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -36.192 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: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -315.126335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.126335 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.209 local terms energy: -115.772640 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -28.052 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -283.758793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.758793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758793 (E_RNA) where: Base-Base interactions energy: -172.079 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.712 local terms energy: -110.968501 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -27.681 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -251.900956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.900956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.900956 (E_RNA) where: Base-Base interactions energy: -143.160 where: short stacking energy: -74.177 Base-Backbone interact. energy: 0.259 local terms energy: -108.999025 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -16.786 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -147.928361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.928361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.928361 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -43.022 Base-Backbone interact. energy: -0.525 local terms energy: -83.790783 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: 2.282 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -145.573535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.573535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.573535 (E_RNA) where: Base-Base interactions energy: -65.721 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.677 local terms energy: -79.175264 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 1.551 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -144.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.864866 (E_RNA) where: Base-Base interactions energy: -51.164 where: short stacking energy: -49.871 Base-Backbone interact. energy: -0.133 local terms energy: -93.568607 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -1.563 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -461.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.920007 (E_RNA) where: Base-Base interactions energy: -304.839 where: short stacking energy: -150.457 Base-Backbone interact. energy: -1.201 local terms energy: -155.880773 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -47.066 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -404.774714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.774714 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.723 local terms energy: -145.646217 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -33.448 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -375.628454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.628454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628454 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.363 local terms energy: -130.251975 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.337 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -328.324366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.324366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.324366 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.511 local terms energy: -138.178812 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -27.453 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -333.392694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392694 (E_RNA) where: Base-Base interactions energy: -205.716 where: short stacking energy: -102.926 Base-Backbone interact. energy: -1.427 local terms energy: -126.250016 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -27.283 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -268.746015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.746015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.746015 (E_RNA) where: Base-Base interactions energy: -153.365 where: short stacking energy: -84.944 Base-Backbone interact. energy: -1.185 local terms energy: -114.196687 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -16.664 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -258.942578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.942578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942578 (E_RNA) where: Base-Base interactions energy: -136.171 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.050 local terms energy: -122.721723 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -27.130 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: 385 Temperature: 1.250000 Total energy: -155.287741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.287741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.287741 (E_RNA) where: Base-Base interactions energy: -59.988 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.791 local terms energy: -94.508827 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: 2.467 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -141.562043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.562043 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.000 local terms energy: -91.903659 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: 1.283 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: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -120.912768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.912768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.912768 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -41.619 Base-Backbone interact. energy: 0.020 local terms energy: -73.650489 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -1.890 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -449.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.535418 (E_RNA) where: Base-Base interactions energy: -300.427 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.653 local terms energy: -148.455962 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -40.175 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -416.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.680238 (E_RNA) where: Base-Base interactions energy: -271.327 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.046 local terms energy: -145.307790 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -36.163 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -378.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568814 (E_RNA) where: Base-Base interactions energy: -239.078 where: short stacking energy: -126.223 Base-Backbone interact. energy: -1.760 local terms energy: -137.731153 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.575 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -330.583769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.583769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.583769 (E_RNA) where: Base-Base interactions energy: -204.201 where: short stacking energy: -102.886 Base-Backbone interact. energy: -0.405 local terms energy: -125.977342 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -28.383 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -273.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.870494 (E_RNA) where: Base-Base interactions energy: -156.202 where: short stacking energy: -79.777 Base-Backbone interact. energy: -1.062 local terms energy: -116.606733 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -16.054 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -290.952609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.952609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.952609 (E_RNA) where: Base-Base interactions energy: -171.339 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.304 local terms energy: -119.309700 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -21.130 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -264.303108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.303108 (E_RNA) where: Base-Base interactions energy: -157.066 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.965 local terms energy: -106.272005 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -18.617 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -162.546605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.546605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546605 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -42.729 Base-Backbone interact. energy: -1.028 local terms energy: -114.586064 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -10.138 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -150.830998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.830998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.830998 (E_RNA) where: Base-Base interactions energy: -62.000 where: short stacking energy: -43.337 Base-Backbone interact. energy: 1.317 local terms energy: -90.148692 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -0.676 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -132.870843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.870843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.870843 (E_RNA) where: Base-Base interactions energy: -47.674 where: short stacking energy: -48.296 Base-Backbone interact. energy: -0.202 local terms energy: -84.995291 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -4.124 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -464.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149201 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -147.575 Base-Backbone interact. energy: -2.852 local terms energy: -160.224049 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.618 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -418.361440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.361440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.361440 (E_RNA) where: Base-Base interactions energy: -272.804 where: short stacking energy: -135.886 Base-Backbone interact. energy: 1.786 local terms energy: -147.343373 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.904 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -392.709384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.709384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.709384 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -128.074 Base-Backbone interact. energy: 0.758 local terms energy: -146.199792 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -35.039 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -325.413546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.413546 (E_RNA) where: Base-Base interactions energy: -196.257 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.418 local terms energy: -128.738859 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -30.023 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -291.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.854828 (E_RNA) where: Base-Base interactions energy: -159.361 where: short stacking energy: -89.752 Base-Backbone interact. energy: 0.858 local terms energy: -133.351691 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -26.960 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -278.090644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.090644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.090644 (E_RNA) where: Base-Base interactions energy: -172.440 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.204 local terms energy: -105.446886 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -20.543 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -297.251234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.251234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.251234 (E_RNA) where: Base-Base interactions energy: -180.042 where: short stacking energy: -91.473 Base-Backbone interact. energy: -0.572 local terms energy: -116.637350 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -15.452 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -161.188823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.188823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.188823 (E_RNA) where: Base-Base interactions energy: -51.937 where: short stacking energy: -51.538 Base-Backbone interact. energy: -0.141 local terms energy: -109.110636 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -12.110 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -132.496132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.496132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.496132 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.553 local terms energy: -85.379417 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -1.431 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -139.079490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.079490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.079490 (E_RNA) where: Base-Base interactions energy: -63.244 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.197 local terms energy: -75.638345 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -2.599 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -449.886987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.886987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.886987 (E_RNA) where: Base-Base interactions energy: -293.433 where: short stacking energy: -138.228 Base-Backbone interact. energy: -1.676 local terms energy: -154.778036 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -43.200 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: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -424.899918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.899918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.899918 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.378 local terms energy: -154.385492 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -41.412 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -392.224718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.224718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.224718 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -118.725 Base-Backbone interact. energy: -1.153 local terms energy: -144.849177 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -35.072 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -348.136996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.136996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.136996 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.791 local terms energy: -135.649491 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.984 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -318.434533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.434533 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.170 local terms energy: -113.567731 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -21.457 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -275.613249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.613249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.613249 (E_RNA) where: Base-Base interactions energy: -142.745 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.013 local terms energy: -132.854821 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -28.198 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -298.564279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.564279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.564279 (E_RNA) where: Base-Base interactions energy: -180.020 where: short stacking energy: -90.756 Base-Backbone interact. energy: -0.278 local terms energy: -118.267067 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -25.722 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -154.939263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.939263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.939263 (E_RNA) where: Base-Base interactions energy: -67.557 where: short stacking energy: -57.678 Base-Backbone interact. energy: 0.675 local terms energy: -88.057187 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -14.079 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -151.539645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.539645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.539645 (E_RNA) where: Base-Base interactions energy: -52.908 where: short stacking energy: -52.903 Base-Backbone interact. energy: 0.739 local terms energy: -99.369865 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -2.524 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -127.866173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.866173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.866173 (E_RNA) where: Base-Base interactions energy: -44.272 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.008 local terms energy: -83.585522 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -1.456 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -436.454897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.454897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.454897 (E_RNA) where: Base-Base interactions energy: -286.119 where: short stacking energy: -133.309 Base-Backbone interact. energy: -1.956 local terms energy: -148.379931 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.628 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -432.281603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.281603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281603 (E_RNA) where: Base-Base interactions energy: -284.606 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.237 local terms energy: -147.439091 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -38.401 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: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -390.130977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.130977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.130977 (E_RNA) where: Base-Base interactions energy: -246.192 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.203 local terms energy: -143.736232 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.493 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: 389 Temperature: 1.050000 Total energy: -344.852612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.852612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.852612 (E_RNA) where: Base-Base interactions energy: -209.729 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.061 local terms energy: -135.062957 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -28.101 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -351.099857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.099857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.099857 (E_RNA) where: Base-Base interactions energy: -220.951 where: short stacking energy: -109.141 Base-Backbone interact. energy: -1.076 local terms energy: -129.072348 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.593 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -307.077191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.077191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077191 (E_RNA) where: Base-Base interactions energy: -186.099 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.213 local terms energy: -120.765268 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -27.713 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -264.969576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.969576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.969576 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.385 local terms energy: -115.166326 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -16.319 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -149.001919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.001919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.001919 (E_RNA) where: Base-Base interactions energy: -59.305 where: short stacking energy: -41.244 Base-Backbone interact. energy: -0.562 local terms energy: -89.134333 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 4.121 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -140.415770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.415770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.415770 (E_RNA) where: Base-Base interactions energy: -52.885 where: short stacking energy: -48.151 Base-Backbone interact. energy: -0.202 local terms energy: -87.328650 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -2.631 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -141.416612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.416612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.416612 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.599 local terms energy: -93.059522 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: 4.513 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -462.521362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.521362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.521362 (E_RNA) where: Base-Base interactions energy: -303.794 where: short stacking energy: -139.217 Base-Backbone interact. energy: -3.856 local terms energy: -154.871204 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -41.401 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -428.165679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.165679 (E_RNA) where: Base-Base interactions energy: -287.296 where: short stacking energy: -136.099 Base-Backbone interact. energy: -1.155 local terms energy: -139.715300 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -35.474 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -372.649417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.649417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649417 (E_RNA) where: Base-Base interactions energy: -232.999 where: short stacking energy: -127.763 Base-Backbone interact. energy: -2.506 local terms energy: -137.145120 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -35.219 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -381.905371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.905371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.905371 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.235 local terms energy: -148.733547 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -35.527 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: 390 Temperature: 1.100000 Total energy: -354.683460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.683460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.683460 (E_RNA) where: Base-Base interactions energy: -217.983 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.020 local terms energy: -136.679979 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -32.975 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -278.082053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.082053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.082053 (E_RNA) where: Base-Base interactions energy: -159.582 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.220 local terms energy: -118.279895 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.618 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -256.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.077561 (E_RNA) where: Base-Base interactions energy: -139.127 where: short stacking energy: -70.031 Base-Backbone interact. energy: -1.497 local terms energy: -115.453071 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -13.452 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -155.713439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.713439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.713439 (E_RNA) where: Base-Base interactions energy: -62.575 where: short stacking energy: -60.376 Base-Backbone interact. energy: 1.648 local terms energy: -94.786002 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -3.974 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -146.763149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.763149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.763149 (E_RNA) where: Base-Base interactions energy: -50.902 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.234 local terms energy: -95.627508 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -2.006 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -147.194690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.194690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.194690 (E_RNA) where: Base-Base interactions energy: -54.235 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.359 local terms energy: -92.600299 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -1.997 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -447.126234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.126234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.126234 (E_RNA) where: Base-Base interactions energy: -296.001 where: short stacking energy: -146.083 Base-Backbone interact. energy: -2.310 local terms energy: -148.815135 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.695 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -419.506414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.506414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.506414 (E_RNA) where: Base-Base interactions energy: -276.222 where: short stacking energy: -126.538 Base-Backbone interact. energy: -1.159 local terms energy: -142.125675 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -28.430 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -362.928980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.928980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.928980 (E_RNA) where: Base-Base interactions energy: -223.953 where: short stacking energy: -123.976 Base-Backbone interact. energy: -0.669 local terms energy: -138.307221 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.126 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -368.685930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685930 (E_RNA) where: Base-Base interactions energy: -231.565 where: short stacking energy: -114.731 Base-Backbone interact. energy: 1.191 local terms energy: -138.312039 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -34.309 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -351.298889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.298889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.298889 (E_RNA) where: Base-Base interactions energy: -217.227 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.329 local terms energy: -133.742617 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.672 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -274.520097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.520097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.520097 (E_RNA) where: Base-Base interactions energy: -151.213 where: short stacking energy: -83.869 Base-Backbone interact. energy: -0.060 local terms energy: -123.247310 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -20.045 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -245.224058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.224058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.224058 (E_RNA) where: Base-Base interactions energy: -132.780 where: short stacking energy: -76.150 Base-Backbone interact. energy: -0.133 local terms energy: -112.310675 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -19.943 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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -158.655339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.655339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.655339 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -65.466 Base-Backbone interact. energy: -0.038 local terms energy: -88.443067 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 0.166 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -166.070347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.070347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.070347 (E_RNA) where: Base-Base interactions energy: -73.068 where: short stacking energy: -44.262 Base-Backbone interact. energy: -0.206 local terms energy: -92.795880 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -0.040 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -134.311732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.311732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.311732 (E_RNA) where: Base-Base interactions energy: -47.367 where: short stacking energy: -45.391 Base-Backbone interact. energy: -0.266 local terms energy: -86.678984 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: 2.655 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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -442.690779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.690779 (E_RNA) where: Base-Base interactions energy: -295.892 where: short stacking energy: -150.166 Base-Backbone interact. energy: 0.934 local terms energy: -147.732867 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -34.128 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -442.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.066973 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -126.983 Base-Backbone interact. energy: -1.726 local terms energy: -149.874293 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.622 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -379.146338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146338 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.724 local terms energy: -137.409740 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -34.633 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -338.485089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.485089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.485089 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -121.296 Base-Backbone interact. energy: 0.225 local terms energy: -135.028146 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -30.589 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -328.103273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.103273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.103273 (E_RNA) where: Base-Base interactions energy: -202.406 where: short stacking energy: -104.730 Base-Backbone interact. energy: 0.901 local terms energy: -126.598751 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -33.421 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -283.588995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.588995 (E_RNA) where: Base-Base interactions energy: -154.477 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.235 local terms energy: -128.877047 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -21.480 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -262.463672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.463672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.463672 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.372 local terms energy: -114.918448 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -15.449 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -152.115773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.115773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.115773 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -53.246 Base-Backbone interact. energy: -1.654 local terms energy: -94.065064 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -3.729 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -161.831991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.831991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.831991 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.497 local terms energy: -99.345588 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -2.070 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -148.744092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.744092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.744092 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -47.911 Base-Backbone interact. energy: 0.151 local terms energy: -100.409123 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -6.435 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -446.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.578617 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -153.341 Base-Backbone interact. energy: -1.320 local terms energy: -150.046266 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -41.436 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -460.898660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.898660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898660 (E_RNA) where: Base-Base interactions energy: -319.135 where: short stacking energy: -132.037 Base-Backbone interact. energy: 2.221 local terms energy: -143.984219 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -40.047 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -381.947706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.947706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.947706 (E_RNA) where: Base-Base interactions energy: -241.020 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.672 local terms energy: -140.256323 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -36.975 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -348.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.733878 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -109.228 Base-Backbone interact. energy: -0.390 local terms energy: -143.247772 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -31.892 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -295.873772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.873772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.873772 (E_RNA) where: Base-Base interactions energy: -174.362 where: short stacking energy: -80.324 Base-Backbone interact. energy: 0.091 local terms energy: -121.602938 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -23.331 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: 393 Temperature: 1.150000 Total energy: -282.512094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.512094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.512094 (E_RNA) where: Base-Base interactions energy: -158.411 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.351 local terms energy: -123.750133 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -26.365 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -268.436914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.436914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.436914 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.942 local terms energy: -120.579461 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -12.612 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -145.900101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.900101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.900101 (E_RNA) where: Base-Base interactions energy: -59.811 where: short stacking energy: -47.513 Base-Backbone interact. energy: -0.781 local terms energy: -85.308515 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: 3.381 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -134.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.651560 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -42.015 Base-Backbone interact. energy: -1.599 local terms energy: -83.507070 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -13.860 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: 393 Temperature: 1.350000 Total energy: -136.686720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.686720 (E_RNA) where: Base-Base interactions energy: -53.033 where: short stacking energy: -44.498 Base-Backbone interact. energy: 0.679 local terms energy: -84.332984 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -5.381 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -444.185974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.185974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.185974 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -145.738 Base-Backbone interact. energy: 0.917 local terms energy: -158.792543 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.079 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: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -444.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.227053 (E_RNA) where: Base-Base interactions energy: -308.892 where: short stacking energy: -123.344 Base-Backbone interact. energy: 2.010 local terms energy: -137.345047 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -31.588 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -397.223019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.223019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.223019 (E_RNA) where: Base-Base interactions energy: -261.109 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.510 local terms energy: -135.603562 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -35.043 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -360.299165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.299165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.299165 (E_RNA) where: Base-Base interactions energy: -218.882 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.036 local terms energy: -141.381096 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -30.467 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -299.005749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.005749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.005749 (E_RNA) where: Base-Base interactions energy: -177.063 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.098 local terms energy: -121.844624 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -26.118 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: 394 Temperature: 1.150000 Total energy: -314.419884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.419884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.419884 (E_RNA) where: Base-Base interactions energy: -197.475 where: short stacking energy: -94.243 Base-Backbone interact. energy: 1.492 local terms energy: -118.437612 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -14.582 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -245.800992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800992 (E_RNA) where: Base-Base interactions energy: -141.181 where: short stacking energy: -79.473 Base-Backbone interact. energy: 0.997 local terms energy: -105.617733 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -18.834 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -147.403049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.403049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.403049 (E_RNA) where: Base-Base interactions energy: -61.150 where: short stacking energy: -44.979 Base-Backbone interact. energy: -1.169 local terms energy: -85.084217 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: 3.393 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -140.692007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.692007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.692007 (E_RNA) where: Base-Base interactions energy: -50.204 where: short stacking energy: -44.686 Base-Backbone interact. energy: -0.375 local terms energy: -90.113241 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -1.271 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -138.588534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.588534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.588534 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.727 local terms energy: -93.602480 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: 0.732 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -456.921159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.921159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.921159 (E_RNA) where: Base-Base interactions energy: -302.951 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.355 local terms energy: -153.615829 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -41.803 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: 395 Temperature: 0.950000 Total energy: -463.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426304 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -145.901 Base-Backbone interact. energy: -1.667 local terms energy: -151.479809 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -42.573 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -407.294537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.294537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.294537 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -129.573 Base-Backbone interact. energy: 0.650 local terms energy: -146.220532 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.573 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -332.052723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.052723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.052723 (E_RNA) where: Base-Base interactions energy: -198.506 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.615 local terms energy: -132.932622 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -30.228 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -324.380620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.380620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.380620 (E_RNA) where: Base-Base interactions energy: -197.207 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.319 local terms energy: -126.854626 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -25.722 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -317.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.591308 (E_RNA) where: Base-Base interactions energy: -206.067 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.558 local terms energy: -110.967137 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -20.147 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -249.227577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.227577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.227577 (E_RNA) where: Base-Base interactions energy: -134.710 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.491 local terms energy: -114.026832 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -14.099 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -163.301472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.301472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.301472 (E_RNA) where: Base-Base interactions energy: -64.697 where: short stacking energy: -53.960 Base-Backbone interact. energy: 2.303 local terms energy: -100.907476 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -5.805 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -157.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.632456 (E_RNA) where: Base-Base interactions energy: -58.370 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.227 local terms energy: -99.035158 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: 2.627 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -131.733649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.733649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.733649 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -34.222 Base-Backbone interact. energy: 0.501 local terms energy: -78.305108 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 4.446 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -476.669399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.669399 (E_RNA) where: Base-Base interactions energy: -311.595 where: short stacking energy: -150.370 Base-Backbone interact. energy: -2.359 local terms energy: -162.714881 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -46.818 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: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -435.757616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.757616 (E_RNA) where: Base-Base interactions energy: -284.258 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.872 local terms energy: -150.627579 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.493 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -422.695343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.695343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695343 (E_RNA) where: Base-Base interactions energy: -281.929 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.819 local terms energy: -139.947160 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -37.098 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -331.853855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.853855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.853855 (E_RNA) where: Base-Base interactions energy: -194.734 where: short stacking energy: -91.204 Base-Backbone interact. energy: 0.358 local terms energy: -137.477451 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -29.212 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -309.673063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.673063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.673063 (E_RNA) where: Base-Base interactions energy: -194.918 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.593 local terms energy: -114.162370 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -24.452 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -319.564691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.564691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.564691 (E_RNA) where: Base-Base interactions energy: -187.085 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.244 local terms energy: -132.235725 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -25.625 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -264.874389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.874389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874389 (E_RNA) where: Base-Base interactions energy: -149.692 where: short stacking energy: -81.986 Base-Backbone interact. energy: 1.504 local terms energy: -116.686848 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -24.214 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -163.615217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.615217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.615217 (E_RNA) where: Base-Base interactions energy: -68.736 where: short stacking energy: -64.283 Base-Backbone interact. energy: 1.084 local terms energy: -95.963478 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -13.117 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -171.877319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.877319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.877319 (E_RNA) where: Base-Base interactions energy: -83.374 where: short stacking energy: -46.719 Base-Backbone interact. energy: -0.054 local terms energy: -88.449817 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -13.314 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -123.845172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.845172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.845172 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.186 local terms energy: -88.280072 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: 1.871 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -458.959869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.959869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.959869 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -142.272 Base-Backbone interact. energy: -2.807 local terms energy: -149.939856 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -44.450 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: 397 Temperature: 0.950000 Total energy: -426.907956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.907956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.907956 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -144.968 Base-Backbone interact. energy: -1.908 local terms energy: -147.987495 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -44.909 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -418.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.824219 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.666 local terms energy: -145.735885 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.278 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -348.468392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.468392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.468392 (E_RNA) where: Base-Base interactions energy: -223.717 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.361 local terms energy: -124.390795 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -27.478 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: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -324.956356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.956356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.956356 (E_RNA) where: Base-Base interactions energy: -182.709 where: short stacking energy: -108.238 Base-Backbone interact. energy: -1.183 local terms energy: -141.064233 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -32.949 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -325.841114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841114 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.570 local terms energy: -122.260137 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -30.942 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -270.697043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697043 (E_RNA) where: Base-Base interactions energy: -157.010 where: short stacking energy: -81.355 Base-Backbone interact. energy: 0.402 local terms energy: -114.089168 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -16.549 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -169.749970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.749970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.749970 (E_RNA) where: Base-Base interactions energy: -77.293 where: short stacking energy: -63.768 Base-Backbone interact. energy: -1.357 local terms energy: -91.099618 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -9.633 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -154.649113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.649113 (E_RNA) where: Base-Base interactions energy: -69.199 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.950 local terms energy: -84.499590 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -7.098 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -136.763836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.763836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.763836 (E_RNA) where: Base-Base interactions energy: -51.888 where: short stacking energy: -40.903 Base-Backbone interact. energy: -0.339 local terms energy: -84.537246 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -1.622 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -474.141211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.141211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.141211 (E_RNA) where: Base-Base interactions energy: -318.329 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.382 local terms energy: -155.430040 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -45.514 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -428.728390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.728390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.728390 (E_RNA) where: Base-Base interactions energy: -281.894 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.398 local terms energy: -146.436468 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -43.310 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -409.949107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.949107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.949107 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -136.544 Base-Backbone interact. energy: 2.328 local terms energy: -147.462257 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.846 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: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -332.040793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.040793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.040793 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -92.708 Base-Backbone interact. energy: -1.196 local terms energy: -122.706460 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -22.467 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -337.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.912860 (E_RNA) where: Base-Base interactions energy: -212.303 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.347 local terms energy: -125.262969 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -24.681 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -311.052215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.052215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.052215 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.908 local terms energy: -121.559173 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -21.287 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: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -251.137395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.137395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.137395 (E_RNA) where: Base-Base interactions energy: -140.427 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.288 local terms energy: -110.421673 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -6.055 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -161.592047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.592047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.592047 (E_RNA) where: Base-Base interactions energy: -62.227 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.525 local terms energy: -98.839678 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: 0.349 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -142.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.272894 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -39.656 Base-Backbone interact. energy: 0.878 local terms energy: -88.312010 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 5.523 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -153.466078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.466078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.466078 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -50.858 Base-Backbone interact. energy: 2.289 local terms energy: -96.226092 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -14.800 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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -468.300662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.300662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.300662 (E_RNA) where: Base-Base interactions energy: -309.394 where: short stacking energy: -146.590 Base-Backbone interact. energy: -1.092 local terms energy: -157.815575 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.454 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -413.742934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.742934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.742934 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.153 local terms energy: -146.504855 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.104 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -410.098818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.098818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.098818 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.902 local terms energy: -150.636496 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -41.250 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -358.279591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.279591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.279591 (E_RNA) where: Base-Base interactions energy: -220.108 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.864 local terms energy: -137.307238 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -30.402 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -328.309816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.309816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.309816 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.886 local terms energy: -131.697132 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -27.693 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -294.308377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.308377 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -94.666 Base-Backbone interact. energy: 0.507 local terms energy: -120.181297 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -19.313 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -260.021855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.021855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.021855 (E_RNA) where: Base-Base interactions energy: -148.495 where: short stacking energy: -59.101 Base-Backbone interact. energy: -0.755 local terms energy: -110.771509 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -13.748 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -157.993240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.993240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.993240 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.592 local terms energy: -88.155810 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: 1.041 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -145.004715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.004715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.004715 (E_RNA) where: Base-Base interactions energy: -56.293 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.653 local terms energy: -88.058281 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -5.799 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -143.806749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.806749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.806749 (E_RNA) where: Base-Base interactions energy: -56.927 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.215 local terms energy: -86.663964 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -1.017 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -460.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725573 (E_RNA) where: Base-Base interactions energy: -309.949 where: short stacking energy: -149.768 Base-Backbone interact. energy: -1.508 local terms energy: -149.268875 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -17.670 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: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -413.313375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.313375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.313375 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -136.691 Base-Backbone interact. energy: 0.472 local terms energy: -154.102570 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.354 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -403.700663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.700663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.700663 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -118.002 Base-Backbone interact. energy: 0.557 local terms energy: -149.408488 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.788 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -356.443485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.443485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443485 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -108.890 Base-Backbone interact. energy: -1.321 local terms energy: -131.647879 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -34.658 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -329.573081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.573081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.573081 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.162 local terms energy: -120.637526 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -20.281 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -308.510472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.510472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.510472 (E_RNA) where: Base-Base interactions energy: -184.074 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.765 local terms energy: -123.670617 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -20.017 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -256.354160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.354160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.354160 (E_RNA) where: Base-Base interactions energy: -139.770 where: short stacking energy: -82.056 Base-Backbone interact. energy: 0.013 local terms energy: -116.596784 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -13.698 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -153.488990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.488990 (E_RNA) where: Base-Base interactions energy: -60.006 where: short stacking energy: -54.404 Base-Backbone interact. energy: 2.965 local terms energy: -96.448233 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -7.153 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -143.629149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.629149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.629149 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.455 local terms energy: -92.043829 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -10.002 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -163.337970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.337970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.337970 (E_RNA) where: Base-Base interactions energy: -85.035 where: short stacking energy: -57.306 Base-Backbone interact. energy: 0.068 local terms energy: -78.370963 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 0.107 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -452.399254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399254 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.414 local terms energy: -147.513781 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.350 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: 401 Temperature: 0.950000 Total energy: -413.446428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.446428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.446428 (E_RNA) where: Base-Base interactions energy: -273.706 where: short stacking energy: -128.203 Base-Backbone interact. energy: -1.600 local terms energy: -138.139665 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -36.976 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -403.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.004785 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.457 local terms energy: -156.055479 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.715 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -371.448657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.448657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.448657 (E_RNA) where: Base-Base interactions energy: -217.983 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.983 local terms energy: -152.482552 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -34.725 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -344.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.112907 (E_RNA) where: Base-Base interactions energy: -223.503 where: short stacking energy: -107.578 Base-Backbone interact. energy: 0.703 local terms energy: -121.312240 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -25.097 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: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -270.333237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.333237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.333237 (E_RNA) where: Base-Base interactions energy: -151.189 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.063 local terms energy: -119.081045 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -18.841 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -264.072061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.072061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.072061 (E_RNA) where: Base-Base interactions energy: -144.082 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.265 local terms energy: -119.724928 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -23.028 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: 401 Temperature: 1.250000 Total energy: -185.281587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.281587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.281587 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -61.975 Base-Backbone interact. energy: -1.659 local terms energy: -102.640884 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -14.680 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -155.421895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.421895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.421895 (E_RNA) where: Base-Base interactions energy: -57.171 where: short stacking energy: -45.434 Base-Backbone interact. energy: 0.361 local terms energy: -98.612080 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -7.641 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: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -165.103702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.103702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.103702 (E_RNA) where: Base-Base interactions energy: -75.500 where: short stacking energy: -48.589 Base-Backbone interact. energy: -2.308 local terms energy: -87.294876 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -0.264 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -438.143488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.143488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.143488 (E_RNA) where: Base-Base interactions energy: -284.700 where: short stacking energy: -137.783 Base-Backbone interact. energy: -1.740 local terms energy: -151.703204 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -40.831 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -428.489266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.489266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.489266 (E_RNA) where: Base-Base interactions energy: -287.404 where: short stacking energy: -130.553 Base-Backbone interact. energy: -1.213 local terms energy: -139.871958 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -35.654 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -384.529110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.529110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529110 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -121.217 Base-Backbone interact. energy: -4.595 local terms energy: -142.771406 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -33.265 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -389.583849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.583849 (E_RNA) where: Base-Base interactions energy: -250.341 where: short stacking energy: -114.367 Base-Backbone interact. energy: 1.785 local terms energy: -141.028496 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -34.646 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -294.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.427110 (E_RNA) where: Base-Base interactions energy: -169.636 where: short stacking energy: -97.485 Base-Backbone interact. energy: 0.214 local terms energy: -125.005061 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -20.734 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -342.987801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.987801 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.105 local terms energy: -135.891410 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -31.072 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -265.921659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.921659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.921659 (E_RNA) where: Base-Base interactions energy: -144.154 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.590 local terms energy: -121.177564 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -19.130 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: 402 Temperature: 1.250000 Total energy: -151.884998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.884998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.884998 (E_RNA) where: Base-Base interactions energy: -60.922 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.304 local terms energy: -90.658540 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -4.422 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -235.656947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656947 (E_RNA) where: Base-Base interactions energy: -144.877 where: short stacking energy: -63.170 Base-Backbone interact. energy: -1.009 local terms energy: -89.770534 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -7.734 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.261936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.261936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.261936 (E_RNA) where: Base-Base interactions energy: -44.187 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.961 local terms energy: -82.113491 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: 7.393 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -463.695531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695531 (E_RNA) where: Base-Base interactions energy: -307.235 where: short stacking energy: -142.873 Base-Backbone interact. energy: -1.092 local terms energy: -155.368301 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -41.885 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -424.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.935848 (E_RNA) where: Base-Base interactions energy: -291.863 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.671 local terms energy: -132.402256 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -39.013 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -379.227245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.227245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.227245 (E_RNA) where: Base-Base interactions energy: -238.238 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.316 local terms energy: -140.673530 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -33.538 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -373.029136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.029136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.029136 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.778 local terms energy: -133.927737 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -29.601 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -293.949358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.949358 (E_RNA) where: Base-Base interactions energy: -166.033 where: short stacking energy: -94.212 Base-Backbone interact. energy: 1.046 local terms energy: -128.962864 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -26.343 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -345.110653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.110653 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -108.425 Base-Backbone interact. energy: -0.048 local terms energy: -132.973229 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.145 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -250.125486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.125486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.125486 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -91.391 Base-Backbone interact. energy: 1.293 local terms energy: -96.641916 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.614 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -230.719143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.719143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.719143 (E_RNA) where: Base-Base interactions energy: -132.794 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.639 local terms energy: -97.286157 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -4.008 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: 403 Temperature: 1.300000 Total energy: -146.760992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.760992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.760992 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -47.778 Base-Backbone interact. energy: -1.029 local terms energy: -92.845839 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -7.357 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -137.092824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.092824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.092824 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.918 local terms energy: -89.155061 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: 1.204 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -461.842592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.842592 (E_RNA) where: Base-Base interactions energy: -302.191 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.228 local terms energy: -159.423075 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -38.921 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -424.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.479898 (E_RNA) where: Base-Base interactions energy: -277.080 where: short stacking energy: -130.364 Base-Backbone interact. energy: 0.997 local terms energy: -148.397451 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -40.193 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -367.714480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.714480 (E_RNA) where: Base-Base interactions energy: -229.882 where: short stacking energy: -107.613 Base-Backbone interact. energy: -1.113 local terms energy: -136.719825 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -35.646 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -409.028452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.028452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.028452 (E_RNA) where: Base-Base interactions energy: -253.271 where: short stacking energy: -132.197 Base-Backbone interact. energy: -0.833 local terms energy: -154.924870 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.625 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -360.010096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.010096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.010096 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.049 local terms energy: -134.519655 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -29.372 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -313.346403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.346403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346403 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -93.661 Base-Backbone interact. energy: 0.899 local terms energy: -124.668864 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -26.423 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -269.028962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.028962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.028962 (E_RNA) where: Base-Base interactions energy: -150.201 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.073 local terms energy: -118.755236 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -16.311 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -239.110389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.110389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.110389 (E_RNA) where: Base-Base interactions energy: -131.241 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.771 local terms energy: -107.098215 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -9.117 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -133.957545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.957545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.957545 (E_RNA) where: Base-Base interactions energy: -56.222 where: short stacking energy: -49.870 Base-Backbone interact. energy: 0.010 local terms energy: -77.745586 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: 2.421 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -144.309031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.309031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.309031 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -52.718 Base-Backbone interact. energy: -0.916 local terms energy: -88.156511 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -12.291 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -441.230099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230099 (E_RNA) where: Base-Base interactions energy: -294.762 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.301 local terms energy: -146.166598 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -37.881 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -427.198107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.198107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.198107 (E_RNA) where: Base-Base interactions energy: -283.046 where: short stacking energy: -129.920 Base-Backbone interact. energy: -3.205 local terms energy: -140.947530 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -41.181 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -386.939247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.939247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939247 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.781 local terms energy: -148.424955 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -26.338 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -382.631823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.631823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.631823 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.700 local terms energy: -142.802069 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.045 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -359.606538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.606538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.606538 (E_RNA) where: Base-Base interactions energy: -219.792 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.031 local terms energy: -139.784279 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.086 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: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -311.131160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.131160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131160 (E_RNA) where: Base-Base interactions energy: -181.743 where: short stacking energy: -87.730 Base-Backbone interact. energy: 0.162 local terms energy: -129.549653 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -22.896 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -237.874522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.874522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.874522 (E_RNA) where: Base-Base interactions energy: -140.056 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.534 local terms energy: -97.283972 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -16.457 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -214.243733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.243733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.243733 (E_RNA) where: Base-Base interactions energy: -117.425 where: short stacking energy: -62.773 Base-Backbone interact. energy: 3.162 local terms energy: -99.981397 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -4.963 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: 405 Temperature: 1.300000 Total energy: -157.956545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.956545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.956545 (E_RNA) where: Base-Base interactions energy: -55.210 where: short stacking energy: -56.985 Base-Backbone interact. energy: 0.708 local terms energy: -103.455097 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -3.385 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -139.854056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.854056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.854056 (E_RNA) where: Base-Base interactions energy: -41.735 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.412 local terms energy: -97.706783 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -0.418 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -445.748061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.748061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.748061 (E_RNA) where: Base-Base interactions energy: -292.545 where: short stacking energy: -148.739 Base-Backbone interact. energy: -1.332 local terms energy: -151.871036 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -39.942 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -442.655461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.655461 (E_RNA) where: Base-Base interactions energy: -284.957 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.983 local terms energy: -156.715224 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -43.190 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -377.440777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.440777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.440777 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -115.951 Base-Backbone interact. energy: -1.070 local terms energy: -130.894086 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -29.306 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -342.277042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.277042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.277042 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.883 local terms energy: -131.215606 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -21.178 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -324.590143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.590143 (E_RNA) where: Base-Base interactions energy: -189.239 where: short stacking energy: -98.696 Base-Backbone interact. energy: 0.278 local terms energy: -135.629007 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -23.206 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: 406 Temperature: 1.150000 Total energy: -331.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.864360 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -98.692 Base-Backbone interact. energy: -0.671 local terms energy: -129.150970 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -30.550 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -249.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.019032 (E_RNA) where: Base-Base interactions energy: -144.129 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.451 local terms energy: -104.438126 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -15.069 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -228.599128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.599128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.599128 (E_RNA) where: Base-Base interactions energy: -116.278 where: short stacking energy: -63.232 Base-Backbone interact. energy: 0.167 local terms energy: -112.488268 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -12.466 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -153.212612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.212612 (E_RNA) where: Base-Base interactions energy: -60.263 where: short stacking energy: -50.944 Base-Backbone interact. energy: -0.339 local terms energy: -92.610023 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -2.047 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: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -130.373326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.373326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.373326 (E_RNA) where: Base-Base interactions energy: -39.422 where: short stacking energy: -39.505 Base-Backbone interact. energy: -0.259 local terms energy: -90.692532 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -13.455 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -456.339993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.339993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.339993 (E_RNA) where: Base-Base interactions energy: -291.595 where: short stacking energy: -146.326 Base-Backbone interact. energy: -2.302 local terms energy: -162.443155 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -45.829 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -453.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.821645 (E_RNA) where: Base-Base interactions energy: -300.242 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.623 local terms energy: -154.203120 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -42.943 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -356.622828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.622828 (E_RNA) where: Base-Base interactions energy: -223.483 where: short stacking energy: -114.197 Base-Backbone interact. energy: -2.006 local terms energy: -131.133557 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -23.648 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -316.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.119598 (E_RNA) where: Base-Base interactions energy: -181.499 where: short stacking energy: -99.696 Base-Backbone interact. energy: -0.565 local terms energy: -134.055982 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -23.806 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -335.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514740 (E_RNA) where: Base-Base interactions energy: -211.862 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.016 local terms energy: -123.637578 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -27.210 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -315.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.644357 (E_RNA) where: Base-Base interactions energy: -183.793 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.405 local terms energy: -131.446892 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -24.643 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -280.658540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658540 (E_RNA) where: Base-Base interactions energy: -158.138 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.861 local terms energy: -121.659479 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -21.570 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -237.464089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.464089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.464089 (E_RNA) where: Base-Base interactions energy: -128.462 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.665 local terms energy: -108.337344 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -10.547 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -155.561971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.561971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.561971 (E_RNA) where: Base-Base interactions energy: -52.274 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.781 local terms energy: -102.506908 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -3.694 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: 407 Temperature: 1.350000 Total energy: -144.292575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.292575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.292575 (E_RNA) where: Base-Base interactions energy: -55.309 where: short stacking energy: -49.375 Base-Backbone interact. energy: 2.250 local terms energy: -91.234141 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -6.348 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -475.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910153 (E_RNA) where: Base-Base interactions energy: -314.278 where: short stacking energy: -149.588 Base-Backbone interact. energy: -1.665 local terms energy: -159.966750 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.205 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -431.353128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.353128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353128 (E_RNA) where: Base-Base interactions energy: -279.791 where: short stacking energy: -125.393 Base-Backbone interact. energy: -1.399 local terms energy: -150.163357 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -38.164 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -361.478971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.478971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.478971 (E_RNA) where: Base-Base interactions energy: -229.459 where: short stacking energy: -124.283 Base-Backbone interact. energy: 0.628 local terms energy: -132.648097 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -32.068 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -327.819969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.819969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.819969 (E_RNA) where: Base-Base interactions energy: -198.512 where: short stacking energy: -107.343 Base-Backbone interact. energy: -1.317 local terms energy: -127.990870 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -26.275 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -325.300861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.300861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.300861 (E_RNA) where: Base-Base interactions energy: -202.559 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.283 local terms energy: -122.458535 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -26.821 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: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -331.160521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.160521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.160521 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -103.145 Base-Backbone interact. energy: -1.195 local terms energy: -131.051542 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -28.789 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -276.650766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.650766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.650766 (E_RNA) where: Base-Base interactions energy: -155.498 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.139 local terms energy: -121.013714 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -22.278 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -244.384798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.384798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.384798 (E_RNA) where: Base-Base interactions energy: -145.460 where: short stacking energy: -79.357 Base-Backbone interact. energy: -1.044 local terms energy: -97.880256 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -11.130 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -141.273825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.273825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.273825 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -43.798 Base-Backbone interact. energy: 0.762 local terms energy: -84.314678 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 4.274 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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -144.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.403511 (E_RNA) where: Base-Base interactions energy: -51.362 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.853 local terms energy: -92.188773 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: 7.009 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -467.870509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.870509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.870509 (E_RNA) where: Base-Base interactions energy: -305.924 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.983 local terms energy: -160.963719 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.198 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -408.442733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.442733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.442733 (E_RNA) where: Base-Base interactions energy: -264.433 where: short stacking energy: -130.954 Base-Backbone interact. energy: -1.533 local terms energy: -142.476160 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.382 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -423.928346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.928346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.928346 (E_RNA) where: Base-Base interactions energy: -275.904 where: short stacking energy: -132.275 Base-Backbone interact. energy: 0.069 local terms energy: -148.093058 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -43.196 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -336.109966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109966 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -108.069 Base-Backbone interact. energy: -1.282 local terms energy: -137.043975 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -28.554 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -325.021503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.021503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.021503 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -95.645 Base-Backbone interact. energy: -1.450 local terms energy: -126.589974 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -28.251 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -330.641264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.641264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.641264 (E_RNA) where: Base-Base interactions energy: -208.831 where: short stacking energy: -96.797 Base-Backbone interact. energy: -0.550 local terms energy: -121.260678 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -30.540 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -258.353368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.353368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.353368 (E_RNA) where: Base-Base interactions energy: -147.312 where: short stacking energy: -76.612 Base-Backbone interact. energy: -1.227 local terms energy: -109.815326 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -11.152 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -235.451959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.451959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.451959 (E_RNA) where: Base-Base interactions energy: -133.712 where: short stacking energy: -67.277 Base-Backbone interact. energy: -0.976 local terms energy: -100.763674 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -15.149 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -147.206971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.206971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.206971 (E_RNA) where: Base-Base interactions energy: -58.209 where: short stacking energy: -40.589 Base-Backbone interact. energy: -0.192 local terms energy: -88.805220 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -1.102 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -135.118904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.118904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.118904 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.434 local terms energy: -86.910948 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: 2.591 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -402.844577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.844577 (E_RNA) where: Base-Base interactions energy: -266.250 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.382 local terms energy: -136.211808 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -39.751 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -454.803203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.803203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.803203 (E_RNA) where: Base-Base interactions energy: -299.170 where: short stacking energy: -135.954 Base-Backbone interact. energy: 0.413 local terms energy: -156.046827 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -41.995 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -423.204693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.204693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.204693 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -128.403 Base-Backbone interact. energy: -1.966 local terms energy: -149.965434 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.366 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: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -348.034844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.034844 (E_RNA) where: Base-Base interactions energy: -205.396 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.091 local terms energy: -142.547135 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -32.715 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -325.876420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876420 (E_RNA) where: Base-Base interactions energy: -200.678 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.633 local terms energy: -124.565029 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -31.839 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -317.420424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.420424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.420424 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.377 local terms energy: -110.987971 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -27.782 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -249.061509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.061509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.061509 (E_RNA) where: Base-Base interactions energy: -138.023 where: short stacking energy: -80.168 Base-Backbone interact. energy: 0.856 local terms energy: -111.895349 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -14.723 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -219.595157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.595157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.595157 (E_RNA) where: Base-Base interactions energy: -120.845 where: short stacking energy: -71.444 Base-Backbone interact. energy: -1.303 local terms energy: -97.446318 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -10.207 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: 410 Temperature: 1.300000 Total energy: -140.066735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.066735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.066735 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -56.532 Base-Backbone interact. energy: 5.438 local terms energy: -87.724852 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -0.438 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -148.198924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.198924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.198924 (E_RNA) where: Base-Base interactions energy: -57.095 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.253 local terms energy: -90.851244 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: 2.810 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -398.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.320960 (E_RNA) where: Base-Base interactions energy: -242.632 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.971 local terms energy: -154.717494 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -38.209 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: 411 Temperature: 0.950000 Total energy: -423.994793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.994793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.994793 (E_RNA) where: Base-Base interactions energy: -269.590 where: short stacking energy: -139.929 Base-Backbone interact. energy: -1.827 local terms energy: -152.576952 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -41.987 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -436.427958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.427958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.427958 (E_RNA) where: Base-Base interactions energy: -281.152 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.946 local terms energy: -154.329982 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -41.498 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -346.808479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.808479 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.150 local terms energy: -143.132791 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -30.402 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -322.857601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.857601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.857601 (E_RNA) where: Base-Base interactions energy: -205.775 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.630 local terms energy: -116.452157 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -21.505 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -329.486406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.486406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.486406 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.357 local terms energy: -127.223681 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -33.006 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -245.206486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.206486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.206486 (E_RNA) where: Base-Base interactions energy: -152.221 where: short stacking energy: -82.980 Base-Backbone interact. energy: 1.637 local terms energy: -94.621990 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -8.719 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: 411 Temperature: 1.250000 Total energy: -153.191290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.191290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.191290 (E_RNA) where: Base-Base interactions energy: -51.641 where: short stacking energy: -51.641 Base-Backbone interact. energy: 0.515 local terms energy: -102.065784 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -4.113 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -155.936220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.936220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.936220 (E_RNA) where: Base-Base interactions energy: -73.735 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.473 local terms energy: -81.727709 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: 0.687 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -139.740983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.740983 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.451 local terms energy: -72.721709 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: 3.743 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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -440.472459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.472459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.472459 (E_RNA) where: Base-Base interactions energy: -287.457 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.605 local terms energy: -152.410738 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -38.374 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -400.645296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.645296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.645296 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -134.736 Base-Backbone interact. energy: -1.450 local terms energy: -153.572405 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.088 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -427.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.419017 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -140.401 Base-Backbone interact. energy: -1.717 local terms energy: -152.142724 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -38.274 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -342.565130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.565130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.565130 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.747 local terms energy: -134.425272 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -28.867 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -350.974387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.974387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.974387 (E_RNA) where: Base-Base interactions energy: -212.033 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.872 local terms energy: -138.068656 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -28.315 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -280.736127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.736127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.736127 (E_RNA) where: Base-Base interactions energy: -175.153 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.277 local terms energy: -105.305662 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -19.580 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -254.953065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.953065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.953065 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.405 local terms energy: -106.107480 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -4.635 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -156.549072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.549072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.549072 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -58.409 Base-Backbone interact. energy: 0.184 local terms energy: -89.062928 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -10.357 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -156.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.695314 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -62.026 Base-Backbone interact. energy: 1.773 local terms energy: -95.164476 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -8.979 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -131.898506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.898506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.898506 (E_RNA) where: Base-Base interactions energy: -51.656 where: short stacking energy: -40.120 Base-Backbone interact. energy: 1.061 local terms energy: -81.303436 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -4.617 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -428.651889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.651889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.651889 (E_RNA) where: Base-Base interactions energy: -281.410 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.849 local terms energy: -146.393249 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -40.646 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -446.731934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.731934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.731934 (E_RNA) where: Base-Base interactions energy: -295.538 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.098 local terms energy: -150.095956 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.342 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -366.434568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434568 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -121.199 Base-Backbone interact. energy: -0.900 local terms energy: -135.836860 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -33.751 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -356.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.861032 (E_RNA) where: Base-Base interactions energy: -214.578 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.859 local terms energy: -141.424934 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -34.453 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -371.919571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.919571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.919571 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.911 local terms energy: -123.356820 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -33.766 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: 413 Temperature: 1.150000 Total energy: -269.505762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.505762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.505762 (E_RNA) where: Base-Base interactions energy: -146.814 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.514 local terms energy: -122.177599 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -21.183 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -265.057660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.057660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.057660 (E_RNA) where: Base-Base interactions energy: -147.710 where: short stacking energy: -92.294 Base-Backbone interact. energy: 0.645 local terms energy: -117.991914 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -21.451 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -152.324601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.324601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.324601 (E_RNA) where: Base-Base interactions energy: -75.871 where: short stacking energy: -58.311 Base-Backbone interact. energy: -1.108 local terms energy: -75.345595 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: 2.862 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -143.725647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.725647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.725647 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.262 local terms energy: -99.188043 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: 3.773 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -133.815572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.815572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.815572 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -31.864 Base-Backbone interact. energy: -0.577 local terms energy: -91.679937 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: 2.626 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -453.501194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.501194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.501194 (E_RNA) where: Base-Base interactions energy: -306.122 where: short stacking energy: -146.685 Base-Backbone interact. energy: -2.048 local terms energy: -145.331145 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -46.340 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -418.349903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.349903 (E_RNA) where: Base-Base interactions energy: -270.266 where: short stacking energy: -134.595 Base-Backbone interact. energy: -1.487 local terms energy: -146.597695 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -37.961 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -389.792635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.792635 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -123.649 Base-Backbone interact. energy: -1.294 local terms energy: -128.565400 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -27.744 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -376.401656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.401656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401656 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.247 local terms energy: -144.527494 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -36.561 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -359.058180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.058180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.058180 (E_RNA) where: Base-Base interactions energy: -230.163 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.360 local terms energy: -128.534864 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -28.288 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -297.958914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.958914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.958914 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.277 local terms energy: -118.483476 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -21.306 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -231.331245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.331245 (E_RNA) where: Base-Base interactions energy: -124.707 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.596 local terms energy: -106.027578 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -16.725 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -158.473154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.473154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.473154 (E_RNA) where: Base-Base interactions energy: -66.777 where: short stacking energy: -42.816 Base-Backbone interact. energy: 0.073 local terms energy: -91.769357 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -2.133 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: 414 Temperature: 1.300000 Total energy: -149.040708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.040708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.040708 (E_RNA) where: Base-Base interactions energy: -75.026 where: short stacking energy: -30.450 Base-Backbone interact. energy: 1.832 local terms energy: -75.846816 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: 9.914 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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -141.375800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.375800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.375800 (E_RNA) where: Base-Base interactions energy: -51.114 where: short stacking energy: -38.343 Base-Backbone interact. energy: 0.325 local terms energy: -90.586458 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -0.277 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -468.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.715109 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -150.982 Base-Backbone interact. energy: -2.543 local terms energy: -152.623076 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -48.218 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -424.477657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.477657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.477657 (E_RNA) where: Base-Base interactions energy: -280.261 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.663 local terms energy: -143.553813 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.433 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -371.880289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.880289 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -106.962 Base-Backbone interact. energy: -0.619 local terms energy: -138.788982 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -26.036 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -385.448967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448967 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.587 local terms energy: -156.770600 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -41.356 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -390.905059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.905059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905059 (E_RNA) where: Base-Base interactions energy: -252.104 where: short stacking energy: -121.531 Base-Backbone interact. energy: 1.154 local terms energy: -139.954474 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -37.380 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -295.196424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.196424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.196424 (E_RNA) where: Base-Base interactions energy: -166.340 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.199 local terms energy: -128.657336 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -25.104 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -247.509757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.509757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.509757 (E_RNA) where: Base-Base interactions energy: -135.201 where: short stacking energy: -71.235 Base-Backbone interact. energy: 0.263 local terms energy: -112.571902 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -9.435 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -163.168133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.168133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.168133 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -52.315 Base-Backbone interact. energy: -0.777 local terms energy: -91.464459 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -2.616 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -144.816033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.816033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.816033 (E_RNA) where: Base-Base interactions energy: -59.610 where: short stacking energy: -38.619 Base-Backbone interact. energy: 0.336 local terms energy: -85.541881 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: 6.615 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -136.522362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.522362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.522362 (E_RNA) where: Base-Base interactions energy: -49.979 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.119 local terms energy: -86.424763 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -4.767 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -464.302029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.302029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302029 (E_RNA) where: Base-Base interactions energy: -302.138 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.521 local terms energy: -161.643524 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -45.212 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -408.613570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.613570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.613570 (E_RNA) where: Base-Base interactions energy: -263.094 where: short stacking energy: -114.324 Base-Backbone interact. energy: -2.211 local terms energy: -143.308801 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -32.506 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -386.633685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.633685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633685 (E_RNA) where: Base-Base interactions energy: -246.657 where: short stacking energy: -122.016 Base-Backbone interact. energy: 1.028 local terms energy: -141.005309 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -39.126 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -357.438131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438131 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -112.736 Base-Backbone interact. energy: 1.020 local terms energy: -124.108293 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.691 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -401.614148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.614148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614148 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.119 local terms energy: -141.541597 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -40.864 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -247.773171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.773171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.773171 (E_RNA) where: Base-Base interactions energy: -134.333 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.180 local terms energy: -113.261024 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -21.772 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -248.098081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.098081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.098081 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.379 local terms energy: -100.416114 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -17.065 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -153.098608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.098608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.098608 (E_RNA) where: Base-Base interactions energy: -54.369 where: short stacking energy: -48.520 Base-Backbone interact. energy: -1.573 local terms energy: -97.155879 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -3.778 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -140.048819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.048819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.048819 (E_RNA) where: Base-Base interactions energy: -58.107 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.920 local terms energy: -81.022050 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -9.124 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -130.697619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.697619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.697619 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.395 local terms energy: -69.292408 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: 2.700 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -453.253524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.253524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.253524 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -149.690 Base-Backbone interact. energy: -1.483 local terms energy: -150.167613 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -40.748 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: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -403.319030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.319030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.319030 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.866 local terms energy: -140.855124 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -35.512 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -411.407107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.407107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.407107 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -137.458 Base-Backbone interact. energy: -1.242 local terms energy: -153.588556 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -45.267 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -411.726282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.726282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.726282 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.435 local terms energy: -135.096656 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -43.208 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: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -322.881343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.881343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.881343 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -100.716 Base-Backbone interact. energy: -0.543 local terms energy: -120.221438 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -14.442 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -265.606109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.606109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.606109 (E_RNA) where: Base-Base interactions energy: -149.908 where: short stacking energy: -82.087 Base-Backbone interact. energy: 3.030 local terms energy: -118.728636 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -14.685 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -215.638749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.638749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.638749 (E_RNA) where: Base-Base interactions energy: -122.923 where: short stacking energy: -68.608 Base-Backbone interact. energy: 0.277 local terms energy: -92.992967 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -10.003 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -174.896436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.896436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.896436 (E_RNA) where: Base-Base interactions energy: -87.422 where: short stacking energy: -62.593 Base-Backbone interact. energy: -2.916 local terms energy: -84.558564 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -9.027 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -144.465697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.465697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.465697 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.140 local terms energy: -97.314054 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -2.497 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -132.617765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.617765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.617765 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -36.989 Base-Backbone interact. energy: -0.403 local terms energy: -84.555822 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -0.588 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: 418 Temperature: 0.900000 Total energy: -474.891564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.891564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.891564 (E_RNA) where: Base-Base interactions energy: -311.543 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.961 local terms energy: -162.387689 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -45.744 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: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -433.023987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.023987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.023987 (E_RNA) where: Base-Base interactions energy: -273.670 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.492 local terms energy: -158.862092 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -42.460 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -416.397574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.397574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.397574 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.596 local terms energy: -147.806896 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -35.290 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -381.847528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.847528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.847528 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -119.096 Base-Backbone interact. energy: -1.030 local terms energy: -143.327543 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -34.273 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -326.278763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.278763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.278763 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -94.658 Base-Backbone interact. energy: -2.151 local terms energy: -113.723292 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -20.700 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -296.221805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221805 (E_RNA) where: Base-Base interactions energy: -172.372 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.744 local terms energy: -123.105826 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -26.054 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -220.171168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.171168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.171168 (E_RNA) where: Base-Base interactions energy: -118.575 where: short stacking energy: -79.406 Base-Backbone interact. energy: 1.518 local terms energy: -103.114321 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -16.095 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -208.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.315304 (E_RNA) where: Base-Base interactions energy: -102.808 where: short stacking energy: -59.951 Base-Backbone interact. energy: 0.591 local terms energy: -106.097662 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -9.334 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -164.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.804889 (E_RNA) where: Base-Base interactions energy: -74.628 where: short stacking energy: -52.459 Base-Backbone interact. energy: 1.439 local terms energy: -91.615637 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -4.162 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -129.997128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.997128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.997128 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -34.680 Base-Backbone interact. energy: -1.451 local terms energy: -93.866262 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -5.860 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -459.750975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.750975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.750975 (E_RNA) where: Base-Base interactions energy: -309.011 where: short stacking energy: -144.667 Base-Backbone interact. energy: -1.512 local terms energy: -149.227914 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -39.991 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -418.877020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.877020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.877020 (E_RNA) where: Base-Base interactions energy: -274.761 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.115 local terms energy: -144.001474 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -40.860 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -377.095138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.095138 (E_RNA) where: Base-Base interactions energy: -243.670 where: short stacking energy: -113.215 Base-Backbone interact. energy: -1.040 local terms energy: -132.384832 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -31.353 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -344.472555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.472555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.472555 (E_RNA) where: Base-Base interactions energy: -218.399 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.874 local terms energy: -125.199634 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -22.368 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -389.924253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.924253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.924253 (E_RNA) where: Base-Base interactions energy: -262.049 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.769 local terms energy: -127.106755 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -33.973 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -260.228321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.228321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.228321 (E_RNA) where: Base-Base interactions energy: -148.036 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.255 local terms energy: -111.937568 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -10.346 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: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -185.046338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.046338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.046338 (E_RNA) where: Base-Base interactions energy: -88.798 where: short stacking energy: -59.960 Base-Backbone interact. energy: -0.213 local terms energy: -96.035224 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -1.569 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -167.044482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.044482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.044482 (E_RNA) where: Base-Base interactions energy: -74.510 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.331 local terms energy: -92.203455 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -12.000 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -200.953931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.953931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.953931 (E_RNA) where: Base-Base interactions energy: -102.536 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.191 local terms energy: -98.226580 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -12.248 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -145.474409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.474409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.474409 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -44.644 Base-Backbone interact. energy: 0.235 local terms energy: -77.427063 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: 1.120 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -435.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.364137 (E_RNA) where: Base-Base interactions energy: -282.425 where: short stacking energy: -136.884 Base-Backbone interact. energy: 0.461 local terms energy: -153.400155 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -38.779 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: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -395.159707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.159707 (E_RNA) where: Base-Base interactions energy: -251.430 where: short stacking energy: -118.378 Base-Backbone interact. energy: 0.417 local terms energy: -144.146121 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -37.856 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -371.556261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.556261 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -124.857 Base-Backbone interact. energy: 1.775 local terms energy: -137.482632 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -34.012 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -360.509063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.509063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.509063 (E_RNA) where: Base-Base interactions energy: -216.295 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.731 local terms energy: -143.482993 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -29.402 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -370.774205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774205 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.486 local terms energy: -133.307052 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -35.868 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -273.617390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.617390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.617390 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -83.300 Base-Backbone interact. energy: -0.921 local terms energy: -117.194020 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -20.774 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -179.240402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.240402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.240402 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -56.329 Base-Backbone interact. energy: -1.474 local terms energy: -103.724840 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -14.506 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -152.333333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333333 (E_RNA) where: Base-Base interactions energy: -70.616 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.242 local terms energy: -81.475017 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -6.530 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -148.779616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.779616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.779616 (E_RNA) where: Base-Base interactions energy: -59.700 where: short stacking energy: -53.892 Base-Backbone interact. energy: 1.681 local terms energy: -90.760109 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: 1.037 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -140.638580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.638580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.638580 (E_RNA) where: Base-Base interactions energy: -50.717 where: short stacking energy: -48.744 Base-Backbone interact. energy: 1.127 local terms energy: -91.048049 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -1.346 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -450.359547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.359547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.359547 (E_RNA) where: Base-Base interactions energy: -291.809 where: short stacking energy: -147.295 Base-Backbone interact. energy: -1.287 local terms energy: -157.263391 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -43.525 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -394.773444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.773444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.773444 (E_RNA) where: Base-Base interactions energy: -257.161 where: short stacking energy: -116.243 Base-Backbone interact. energy: 0.843 local terms energy: -138.455082 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -31.950 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -357.728803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.728803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.728803 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -109.791 Base-Backbone interact. energy: -2.153 local terms energy: -134.473979 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -29.466 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -368.553445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.553445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.553445 (E_RNA) where: Base-Base interactions energy: -239.599 where: short stacking energy: -113.001 Base-Backbone interact. energy: -1.589 local terms energy: -127.364763 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -33.516 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -351.586849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.586849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.586849 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.581 local terms energy: -119.912658 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -25.396 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -277.156720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.156720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.156720 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.636 local terms energy: -118.496184 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -18.690 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -163.347795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.347795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.347795 (E_RNA) where: Base-Base interactions energy: -58.375 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.269 local terms energy: -104.703475 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -13.536 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -159.576012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.576012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.576012 (E_RNA) where: Base-Base interactions energy: -67.852 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.013 local terms energy: -91.711207 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.627 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -154.257279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.257279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.257279 (E_RNA) where: Base-Base interactions energy: -59.269 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.805 local terms energy: -94.183598 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -5.116 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -141.262648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.262648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.262648 (E_RNA) where: Base-Base interactions energy: -60.203 where: short stacking energy: -53.316 Base-Backbone interact. energy: 0.058 local terms energy: -81.117961 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -7.396 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -443.374737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.374737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.374737 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.901 local terms energy: -145.709883 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.178 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -400.864581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.864581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864581 (E_RNA) where: Base-Base interactions energy: -254.406 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.235 local terms energy: -146.223992 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -35.396 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -369.607456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.607456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.607456 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.377 local terms energy: -130.782448 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -28.282 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -352.443315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.443315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.443315 (E_RNA) where: Base-Base interactions energy: -216.141 where: short stacking energy: -90.212 Base-Backbone interact. energy: 0.052 local terms energy: -136.353608 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -28.174 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -386.457532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457532 (E_RNA) where: Base-Base interactions energy: -246.136 where: short stacking energy: -131.533 Base-Backbone interact. energy: 0.694 local terms energy: -141.015439 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -37.500 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -294.317980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.317980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.317980 (E_RNA) where: Base-Base interactions energy: -172.346 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.136 local terms energy: -121.835483 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -22.788 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -172.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.486027 (E_RNA) where: Base-Base interactions energy: -65.859 where: short stacking energy: -55.595 Base-Backbone interact. energy: 0.336 local terms energy: -106.963654 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -5.312 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: 422 Temperature: 1.250000 Total energy: -164.590421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.590421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.590421 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -62.286 Base-Backbone interact. energy: -1.391 local terms energy: -97.998458 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -11.376 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -151.214811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.214811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.214811 (E_RNA) where: Base-Base interactions energy: -58.277 where: short stacking energy: -52.836 Base-Backbone interact. energy: 0.996 local terms energy: -93.933726 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -5.905 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -124.812751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812751 (E_RNA) where: Base-Base interactions energy: -35.617 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.699 local terms energy: -88.497024 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: 4.136 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -450.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933002 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -142.418 Base-Backbone interact. energy: -2.505 local terms energy: -147.839005 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -43.568 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -404.671166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.671166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671166 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.381 local terms energy: -141.875448 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -39.938 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -380.458533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.458533 (E_RNA) where: Base-Base interactions energy: -244.736 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.576 local terms energy: -135.146175 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -34.735 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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -395.993678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.993678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.993678 (E_RNA) where: Base-Base interactions energy: -262.601 where: short stacking energy: -118.406 Base-Backbone interact. energy: -1.187 local terms energy: -132.205142 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -32.413 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: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -345.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.479708 (E_RNA) where: Base-Base interactions energy: -209.353 where: short stacking energy: -102.446 Base-Backbone interact. energy: 1.589 local terms energy: -137.715875 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -31.277 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -302.177836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.177836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.177836 (E_RNA) where: Base-Base interactions energy: -166.948 where: short stacking energy: -82.732 Base-Backbone interact. energy: -0.525 local terms energy: -134.704259 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -24.357 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -157.386941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.386941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.386941 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -52.626 Base-Backbone interact. energy: 0.526 local terms energy: -96.057742 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -0.862 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -165.132842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.132842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.132842 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -52.599 Base-Backbone interact. energy: 2.926 local terms energy: -109.125912 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -8.742 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -163.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629067 (E_RNA) where: Base-Base interactions energy: -78.844 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.339 local terms energy: -84.446227 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -5.023 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -134.052891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.052891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.052891 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -39.265 Base-Backbone interact. energy: -0.320 local terms energy: -86.286343 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: 3.585 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -460.314372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.314372 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.928 local terms energy: -157.168258 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -43.716 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -421.863428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.863428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.863428 (E_RNA) where: Base-Base interactions energy: -277.591 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.283 local terms energy: -143.989690 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.187 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -406.377124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.377124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.377124 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -113.245 Base-Backbone interact. energy: -1.094 local terms energy: -144.221465 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.139 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -370.537008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.537008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.537008 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.002 local terms energy: -148.567643 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -32.182 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -306.255246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.255246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.255246 (E_RNA) where: Base-Base interactions energy: -175.823 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.142 local terms energy: -130.290758 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -23.279 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: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -286.376310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.376310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.376310 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -81.698 Base-Backbone interact. energy: -1.515 local terms energy: -122.647172 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -21.082 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -179.082883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.082883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.082883 (E_RNA) where: Base-Base interactions energy: -68.276 where: short stacking energy: -65.604 Base-Backbone interact. energy: -0.313 local terms energy: -110.494511 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -18.133 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -185.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.849504 (E_RNA) where: Base-Base interactions energy: -94.122 where: short stacking energy: -61.300 Base-Backbone interact. energy: -0.659 local terms energy: -91.068530 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -7.142 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -142.271115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.271115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.271115 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -37.342 Base-Backbone interact. energy: 0.283 local terms energy: -100.214559 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -9.245 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -132.228008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.228008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.228008 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -24.680 Base-Backbone interact. energy: -0.179 local terms energy: -91.544706 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: 5.410 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -466.639802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.639802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.639802 (E_RNA) where: Base-Base interactions energy: -317.233 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.126 local terms energy: -149.280465 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.695 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -410.973981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.973981 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.093 local terms energy: -141.583384 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -35.762 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -400.816998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.816998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.816998 (E_RNA) where: Base-Base interactions energy: -254.864 where: short stacking energy: -118.490 Base-Backbone interact. energy: -1.068 local terms energy: -144.884847 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -29.108 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -379.439810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.439810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.439810 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -117.725 Base-Backbone interact. energy: -1.750 local terms energy: -142.986640 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -33.729 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -306.316469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.316469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.316469 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -101.784 Base-Backbone interact. energy: 2.177 local terms energy: -111.723378 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -22.411 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -274.518638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.518638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.518638 (E_RNA) where: Base-Base interactions energy: -171.931 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.133 local terms energy: -102.453817 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -17.577 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -174.105382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.105382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.105382 (E_RNA) where: Base-Base interactions energy: -67.557 where: short stacking energy: -55.493 Base-Backbone interact. energy: 0.076 local terms energy: -106.624241 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -7.747 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -239.141168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.141168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.141168 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -68.474 Base-Backbone interact. energy: -0.190 local terms energy: -109.167874 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -15.789 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -142.846895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.846895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.846895 (E_RNA) where: Base-Base interactions energy: -68.108 where: short stacking energy: -52.714 Base-Backbone interact. energy: 1.433 local terms energy: -76.172560 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -2.772 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -138.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366604 (E_RNA) where: Base-Base interactions energy: -59.103 where: short stacking energy: -43.349 Base-Backbone interact. energy: -1.393 local terms energy: -77.870316 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -1.127 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -446.759742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.759742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759742 (E_RNA) where: Base-Base interactions energy: -302.177 where: short stacking energy: -140.263 Base-Backbone interact. energy: 4.476 local terms energy: -149.059448 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.917 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -417.046820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.046820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.046820 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -137.068 Base-Backbone interact. energy: -2.429 local terms energy: -150.533291 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.876 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -396.884680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884680 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -128.957 Base-Backbone interact. energy: 0.655 local terms energy: -150.865174 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -41.803 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -397.549681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.549681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.549681 (E_RNA) where: Base-Base interactions energy: -253.488 where: short stacking energy: -118.119 Base-Backbone interact. energy: -0.645 local terms energy: -143.416864 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -34.076 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -295.743103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.743103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743103 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.330 local terms energy: -124.166503 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -24.134 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -302.172752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.172752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.172752 (E_RNA) where: Base-Base interactions energy: -188.350 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.474 local terms energy: -113.349283 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -23.649 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: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -261.118315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.118315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.118315 (E_RNA) where: Base-Base interactions energy: -152.461 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.213 local terms energy: -108.444574 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -17.193 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -184.925575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.925575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.925575 (E_RNA) where: Base-Base interactions energy: -83.304 where: short stacking energy: -58.718 Base-Backbone interact. energy: -0.470 local terms energy: -101.151152 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: 3.273 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -146.935810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.935810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.935810 (E_RNA) where: Base-Base interactions energy: -51.213 where: short stacking energy: -48.217 Base-Backbone interact. energy: 0.151 local terms energy: -95.873973 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: 3.221 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: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -138.236414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.236414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.236414 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -34.811 Base-Backbone interact. energy: -0.632 local terms energy: -92.128096 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: 5.847 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -438.401044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.401044 (E_RNA) where: Base-Base interactions energy: -278.481 where: short stacking energy: -122.767 Base-Backbone interact. energy: -1.546 local terms energy: -158.373712 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -38.298 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -371.320972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.320972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.320972 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.484 local terms energy: -142.984819 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -29.684 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -377.713708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.713708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.713708 (E_RNA) where: Base-Base interactions energy: -235.957 where: short stacking energy: -116.877 Base-Backbone interact. energy: -1.090 local terms energy: -140.666705 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -32.948 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -407.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.130959 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.647 local terms energy: -150.942913 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.598 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -318.187643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.187643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.187643 (E_RNA) where: Base-Base interactions energy: -193.099 where: short stacking energy: -105.278 Base-Backbone interact. energy: -0.768 local terms energy: -124.320462 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -28.037 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -293.234587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.234587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.234587 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.413 local terms energy: -114.416972 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -20.180 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -265.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.276908 (E_RNA) where: Base-Base interactions energy: -158.611 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.130 local terms energy: -106.535209 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -22.409 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -161.288386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.288386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.288386 (E_RNA) where: Base-Base interactions energy: -64.409 where: short stacking energy: -36.504 Base-Backbone interact. energy: 2.670 local terms energy: -99.549275 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -0.369 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -144.179228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.179228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.179228 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -66.125 Base-Backbone interact. energy: 1.231 local terms energy: -77.594772 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -130.858597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858597 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -45.301 Base-Backbone interact. energy: 0.595 local terms energy: -81.572348 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: 0.926 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -450.111322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111322 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -144.455 Base-Backbone interact. energy: -1.586 local terms energy: -152.535063 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -41.323 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: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -382.223570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.223570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.223570 (E_RNA) where: Base-Base interactions energy: -232.829 where: short stacking energy: -106.412 Base-Backbone interact. energy: -0.242 local terms energy: -149.151822 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -33.968 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -413.301245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.301245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.301245 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.323 local terms energy: -153.892373 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -42.501 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -371.804514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.804514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.804514 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.489 local terms energy: -134.471969 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -30.015 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -282.215054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.215054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.215054 (E_RNA) where: Base-Base interactions energy: -171.757 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.218 local terms energy: -110.239345 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -20.801 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -260.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.681236 (E_RNA) where: Base-Base interactions energy: -151.631 where: short stacking energy: -73.748 Base-Backbone interact. energy: -1.234 local terms energy: -107.816110 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -14.562 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -265.808231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.808231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.808231 (E_RNA) where: Base-Base interactions energy: -151.178 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.949 local terms energy: -113.680887 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -23.684 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -152.496006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.496006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.496006 (E_RNA) where: Base-Base interactions energy: -58.368 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.109 local terms energy: -94.019025 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -6.775 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -154.731450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.731450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.731450 (E_RNA) where: Base-Base interactions energy: -47.726 where: short stacking energy: -47.040 Base-Backbone interact. energy: 2.936 local terms energy: -109.940614 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -10.372 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -127.522899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.522899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.522899 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -36.168 Base-Backbone interact. energy: -0.166 local terms energy: -85.314541 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -6.405 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: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -463.884634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.884634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.884634 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.176 local terms energy: -150.680626 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -46.432 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -438.561327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.561327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.561327 (E_RNA) where: Base-Base interactions energy: -283.651 where: short stacking energy: -133.057 Base-Backbone interact. energy: -1.954 local terms energy: -152.956730 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -40.075 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -380.783214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.783214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.783214 (E_RNA) where: Base-Base interactions energy: -233.026 where: short stacking energy: -92.071 Base-Backbone interact. energy: -1.521 local terms energy: -146.236245 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -33.849 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -382.342612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.342612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.342612 (E_RNA) where: Base-Base interactions energy: -250.931 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.615 local terms energy: -130.796481 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -28.137 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -289.396572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.396572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.396572 (E_RNA) where: Base-Base interactions energy: -170.129 where: short stacking energy: -95.426 Base-Backbone interact. energy: 3.098 local terms energy: -122.365815 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -24.625 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -289.993066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.993066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.993066 (E_RNA) where: Base-Base interactions energy: -165.594 where: short stacking energy: -103.744 Base-Backbone interact. energy: -1.200 local terms energy: -123.198397 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -24.388 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: 429 Temperature: 1.200000 Total energy: -291.408060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.408060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.408060 (E_RNA) where: Base-Base interactions energy: -173.299 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.672 local terms energy: -117.437215 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -18.984 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -149.896993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.896993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.896993 (E_RNA) where: Base-Base interactions energy: -48.856 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.470 local terms energy: -100.570594 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: 3.648 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -161.457924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.457924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.457924 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -59.349 Base-Backbone interact. energy: 0.223 local terms energy: -97.836252 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -9.731 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -137.366713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.366713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.366713 (E_RNA) where: Base-Base interactions energy: -67.181 where: short stacking energy: -51.014 Base-Backbone interact. energy: 1.592 local terms energy: -71.777944 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -1.410 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -470.817696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.817696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817696 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.515 local terms energy: -152.862994 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -46.492 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -433.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.900598 (E_RNA) where: Base-Base interactions energy: -284.679 where: short stacking energy: -126.476 Base-Backbone interact. energy: -1.146 local terms energy: -148.075495 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.947 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -387.388577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.388577 (E_RNA) where: Base-Base interactions energy: -240.297 where: short stacking energy: -122.189 Base-Backbone interact. energy: 0.254 local terms energy: -147.346011 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -43.074 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: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -381.373970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373970 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.801 local terms energy: -136.366014 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -30.522 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -302.081307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.081307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.081307 (E_RNA) where: Base-Base interactions energy: -179.939 where: short stacking energy: -106.297 Base-Backbone interact. energy: 0.417 local terms energy: -122.559556 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -28.306 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -253.741200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.741200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.741200 (E_RNA) where: Base-Base interactions energy: -146.382 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.679 local terms energy: -106.679726 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -10.653 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -263.535007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.535007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535007 (E_RNA) where: Base-Base interactions energy: -152.353 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.692 local terms energy: -110.490318 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -15.829 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -157.881425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.881425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.881425 (E_RNA) where: Base-Base interactions energy: -71.499 where: short stacking energy: -62.259 Base-Backbone interact. energy: -1.076 local terms energy: -85.306114 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -9.831 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -137.768344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.768344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.768344 (E_RNA) where: Base-Base interactions energy: -51.549 where: short stacking energy: -49.271 Base-Backbone interact. energy: 0.070 local terms energy: -86.289276 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -4.897 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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -134.394063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.394063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.394063 (E_RNA) where: Base-Base interactions energy: -49.380 where: short stacking energy: -46.361 Base-Backbone interact. energy: -0.450 local terms energy: -84.564437 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -0.575 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -465.671208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.671208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.671208 (E_RNA) where: Base-Base interactions energy: -300.693 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.931 local terms energy: -164.047801 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -27.839 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -432.243938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.243938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.243938 (E_RNA) where: Base-Base interactions energy: -283.286 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.944 local terms energy: -148.013171 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -38.867 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -391.020478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020478 (E_RNA) where: Base-Base interactions energy: -242.833 where: short stacking energy: -124.307 Base-Backbone interact. energy: 0.077 local terms energy: -148.263853 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -32.693 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -362.162310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.162310 (E_RNA) where: Base-Base interactions energy: -228.953 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.498 local terms energy: -132.710579 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.294 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -304.214325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.214325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.214325 (E_RNA) where: Base-Base interactions energy: -175.119 where: short stacking energy: -92.637 Base-Backbone interact. energy: -0.380 local terms energy: -128.715607 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -26.993 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -278.759279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.759279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.759279 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.401 local terms energy: -118.076133 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -24.695 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -236.713396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.713396 (E_RNA) where: Base-Base interactions energy: -133.217 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.598 local terms energy: -102.898377 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -10.622 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -146.550924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.550924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.550924 (E_RNA) where: Base-Base interactions energy: -67.614 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.439 local terms energy: -78.498406 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -1.969 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -146.651288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.651288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.651288 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -53.878 Base-Backbone interact. energy: -0.665 local terms energy: -88.204126 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -0.557 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -134.422556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.422556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.422556 (E_RNA) where: Base-Base interactions energy: -49.251 where: short stacking energy: -39.065 Base-Backbone interact. energy: 1.178 local terms energy: -86.349977 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -2.216 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: 432 Temperature: 0.900000 Total energy: -467.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529496 (E_RNA) where: Base-Base interactions energy: -313.536 where: short stacking energy: -141.749 Base-Backbone interact. energy: 0.438 local terms energy: -154.431247 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -44.123 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -429.398360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.398360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.398360 (E_RNA) where: Base-Base interactions energy: -287.445 where: short stacking energy: -141.535 Base-Backbone interact. energy: 2.060 local terms energy: -144.012795 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.243 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -371.717021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.717021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.717021 (E_RNA) where: Base-Base interactions energy: -235.513 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.037 local terms energy: -136.166970 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -28.826 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -358.633153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.633153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.633153 (E_RNA) where: Base-Base interactions energy: -225.896 where: short stacking energy: -111.609 Base-Backbone interact. energy: -1.271 local terms energy: -131.465615 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -26.904 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -288.890011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.890011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.890011 (E_RNA) where: Base-Base interactions energy: -162.163 where: short stacking energy: -98.132 Base-Backbone interact. energy: -1.156 local terms energy: -125.570868 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -24.294 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -285.829315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.829315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.829315 (E_RNA) where: Base-Base interactions energy: -188.115 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.469 local terms energy: -97.246014 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -17.260 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -225.445678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.445678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.445678 (E_RNA) where: Base-Base interactions energy: -120.714 where: short stacking energy: -65.201 Base-Backbone interact. energy: -1.006 local terms energy: -103.725429 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -11.063 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -147.521785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.521785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.521785 (E_RNA) where: Base-Base interactions energy: -49.141 where: short stacking energy: -34.402 Base-Backbone interact. energy: 0.893 local terms energy: -99.272982 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -2.011 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -147.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.849718 (E_RNA) where: Base-Base interactions energy: -55.051 where: short stacking energy: -40.257 Base-Backbone interact. energy: -1.236 local terms energy: -91.563392 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: 1.268 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -144.225813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.225813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.225813 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -47.176 Base-Backbone interact. energy: -0.327 local terms energy: -83.010621 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -2.392 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: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -463.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.912380 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -139.137 Base-Backbone interact. energy: -3.590 local terms energy: -143.607325 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -38.123 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -405.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.183973 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -113.505 Base-Backbone interact. energy: 0.498 local terms energy: -143.099868 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.481 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -365.720807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.720807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.720807 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.340 local terms energy: -135.199604 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -28.283 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -347.424825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.424825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424825 (E_RNA) where: Base-Base interactions energy: -204.855 where: short stacking energy: -118.903 Base-Backbone interact. energy: -0.022 local terms energy: -142.547824 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -29.179 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -300.878891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.878891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.878891 (E_RNA) where: Base-Base interactions energy: -176.600 where: short stacking energy: -87.162 Base-Backbone interact. energy: -1.242 local terms energy: -123.036972 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -24.638 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -272.864194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.864194 (E_RNA) where: Base-Base interactions energy: -162.452 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.266 local terms energy: -110.145481 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -15.395 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -243.020037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.020037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.020037 (E_RNA) where: Base-Base interactions energy: -132.070 where: short stacking energy: -63.307 Base-Backbone interact. energy: 0.333 local terms energy: -111.283006 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -6.819 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -180.870892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.870892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.870892 (E_RNA) where: Base-Base interactions energy: -91.374 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.197 local terms energy: -89.299595 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -1.535 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -157.805717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.805717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.805717 (E_RNA) where: Base-Base interactions energy: -56.307 where: short stacking energy: -52.377 Base-Backbone interact. energy: -1.187 local terms energy: -100.311085 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.431 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -124.048572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.048572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.048572 (E_RNA) where: Base-Base interactions energy: -55.244 where: short stacking energy: -50.719 Base-Backbone interact. energy: -0.347 local terms energy: -68.457663 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -1.816 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: 434 Temperature: 0.900000 Total energy: -458.672048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.672048 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.035 local terms energy: -154.038804 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -39.032 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -415.519249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.519249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.519249 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.701 local terms energy: -133.720629 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -36.726 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -349.450572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.450572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.450572 (E_RNA) where: Base-Base interactions energy: -217.526 where: short stacking energy: -108.212 Base-Backbone interact. energy: 1.638 local terms energy: -133.562505 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -25.884 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -334.444994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.444994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.444994 (E_RNA) where: Base-Base interactions energy: -202.328 where: short stacking energy: -123.248 Base-Backbone interact. energy: -0.570 local terms energy: -131.546848 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -33.813 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -303.491459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.491459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.491459 (E_RNA) where: Base-Base interactions energy: -171.414 where: short stacking energy: -102.694 Base-Backbone interact. energy: -1.908 local terms energy: -130.169602 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -25.704 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -277.849534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.849534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.849534 (E_RNA) where: Base-Base interactions energy: -159.452 where: short stacking energy: -99.075 Base-Backbone interact. energy: 1.061 local terms energy: -119.459198 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -22.672 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -234.444752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.444752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.444752 (E_RNA) where: Base-Base interactions energy: -137.265 where: short stacking energy: -77.026 Base-Backbone interact. energy: -0.679 local terms energy: -96.500436 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -13.627 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -169.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.535089 (E_RNA) where: Base-Base interactions energy: -81.686 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.321 local terms energy: -87.527790 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: 1.680 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -146.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.467320 (E_RNA) where: Base-Base interactions energy: -45.073 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.552 local terms energy: -100.842721 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -7.701 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -135.564265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.564265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.564265 (E_RNA) where: Base-Base interactions energy: -47.995 where: short stacking energy: -39.687 Base-Backbone interact. energy: 0.696 local terms energy: -88.265133 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -0.154 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: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -456.861433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.861433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861433 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -149.607 Base-Backbone interact. energy: -1.240 local terms energy: -138.417317 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -43.207 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -419.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.543004 (E_RNA) where: Base-Base interactions energy: -276.479 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.791 local terms energy: -142.273461 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -41.034 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -352.992978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.992978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.992978 (E_RNA) where: Base-Base interactions energy: -217.786 where: short stacking energy: -109.375 Base-Backbone interact. energy: -1.019 local terms energy: -134.188438 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -29.912 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -340.472732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.472732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.472732 (E_RNA) where: Base-Base interactions energy: -217.204 where: short stacking energy: -106.087 Base-Backbone interact. energy: -1.035 local terms energy: -122.233548 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -24.027 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -298.322340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.322340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.322340 (E_RNA) where: Base-Base interactions energy: -175.443 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.086 local terms energy: -122.793405 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -25.301 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: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -260.981457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.981457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.981457 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -83.604 Base-Backbone interact. energy: -1.115 local terms energy: -109.268318 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -11.181 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -244.958877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.958877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.958877 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.656 local terms energy: -95.393978 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -8.315 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -163.599116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.599116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.599116 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -54.551 Base-Backbone interact. energy: 0.940 local terms energy: -102.353581 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -11.566 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -168.271126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.271126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.271126 (E_RNA) where: Base-Base interactions energy: -74.194 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.734 local terms energy: -93.343211 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -10.433 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: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -133.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.381307 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.595 local terms energy: -86.908441 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: 5.076 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -452.186072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.186072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.186072 (E_RNA) where: Base-Base interactions energy: -299.927 where: short stacking energy: -134.101 Base-Backbone interact. energy: -1.707 local terms energy: -150.551863 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -40.642 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -422.390256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.390256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.390256 (E_RNA) where: Base-Base interactions energy: -281.489 where: short stacking energy: -135.497 Base-Backbone interact. energy: -1.722 local terms energy: -139.178412 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -41.689 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -367.229467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.229467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.229467 (E_RNA) where: Base-Base interactions energy: -229.367 where: short stacking energy: -104.608 Base-Backbone interact. energy: -0.989 local terms energy: -136.873335 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -32.726 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -340.808157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.808157 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.803 local terms energy: -132.500060 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -28.807 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -271.073392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.073392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.073392 (E_RNA) where: Base-Base interactions energy: -154.814 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.163 local terms energy: -116.096612 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -23.786 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: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -268.581860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.581860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.581860 (E_RNA) where: Base-Base interactions energy: -151.377 where: short stacking energy: -75.535 Base-Backbone interact. energy: 0.701 local terms energy: -117.905614 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -12.229 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -252.294221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.294221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.294221 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -80.779 Base-Backbone interact. energy: -1.048 local terms energy: -101.509214 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -10.568 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -164.699863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.699863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.699863 (E_RNA) where: Base-Base interactions energy: -69.019 where: short stacking energy: -69.019 Base-Backbone interact. energy: -1.321 local terms energy: -94.359912 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -5.585 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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -150.928895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.928895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.928895 (E_RNA) where: Base-Base interactions energy: -65.265 where: short stacking energy: -53.630 Base-Backbone interact. energy: 0.016 local terms energy: -85.679243 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: 1.318 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -161.001592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.001592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.001592 (E_RNA) where: Base-Base interactions energy: -60.266 where: short stacking energy: -47.465 Base-Backbone interact. energy: 0.453 local terms energy: -101.188760 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -3.918 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -470.578117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.578117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.578117 (E_RNA) where: Base-Base interactions energy: -306.894 where: short stacking energy: -143.534 Base-Backbone interact. energy: -1.787 local terms energy: -161.896718 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -44.140 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -428.090503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.090503 (E_RNA) where: Base-Base interactions energy: -286.326 where: short stacking energy: -137.399 Base-Backbone interact. energy: 0.046 local terms energy: -141.809995 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.645 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -353.808735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.808735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.808735 (E_RNA) where: Base-Base interactions energy: -216.276 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.922 local terms energy: -136.611493 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -29.737 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -383.450324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.450324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.450324 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.962 local terms energy: -136.075291 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.854 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -258.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.629299 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -72.329 Base-Backbone interact. energy: -1.193 local terms energy: -108.484777 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -12.958 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -264.781281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.781281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.781281 (E_RNA) where: Base-Base interactions energy: -144.341 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.733 local terms energy: -119.706974 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -18.362 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -269.402539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.402539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.402539 (E_RNA) where: Base-Base interactions energy: -161.152 where: short stacking energy: -83.186 Base-Backbone interact. energy: -1.229 local terms energy: -107.021389 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -16.775 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -147.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.200825 (E_RNA) where: Base-Base interactions energy: -56.742 where: short stacking energy: -47.679 Base-Backbone interact. energy: -0.502 local terms energy: -89.956843 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -2.198 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -128.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.407360 (E_RNA) where: Base-Base interactions energy: -54.647 where: short stacking energy: -49.191 Base-Backbone interact. energy: -0.870 local terms energy: -72.891008 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: 3.287 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -135.794034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.794034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.794034 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.324 local terms energy: -90.497782 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -2.939 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -461.716579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.716579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.716579 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -146.816 Base-Backbone interact. energy: -2.456 local terms energy: -156.276976 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -43.733 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: 438 Temperature: 0.950000 Total energy: -429.845048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.845048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.845048 (E_RNA) where: Base-Base interactions energy: -277.476 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.572 local terms energy: -151.797174 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -39.073 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: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -358.627525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.627525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.627525 (E_RNA) where: Base-Base interactions energy: -214.627 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.244 local terms energy: -143.756978 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -30.959 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -345.226340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.226340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.226340 (E_RNA) where: Base-Base interactions energy: -208.626 where: short stacking energy: -97.790 Base-Backbone interact. energy: -1.355 local terms energy: -135.245159 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -22.464 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -261.078982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.078982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.078982 (E_RNA) where: Base-Base interactions energy: -147.899 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.578 local terms energy: -112.602468 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -8.986 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -255.794700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.794700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.794700 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.999 local terms energy: -108.037165 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -15.515 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -250.507142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.507142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.507142 (E_RNA) where: Base-Base interactions energy: -132.483 where: short stacking energy: -70.953 Base-Backbone interact. energy: -1.224 local terms energy: -116.800242 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -16.947 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -144.045588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.045588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.045588 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -43.821 Base-Backbone interact. energy: -0.433 local terms energy: -91.548648 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 0.206 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -148.210433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.210433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.210433 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.993 local terms energy: -90.477661 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -3.556 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -172.183599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.183599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.183599 (E_RNA) where: Base-Base interactions energy: -74.465 where: short stacking energy: -62.995 Base-Backbone interact. energy: -0.434 local terms energy: -97.283959 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -7.567 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -454.848151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.848151 (E_RNA) where: Base-Base interactions energy: -310.059 where: short stacking energy: -151.421 Base-Backbone interact. energy: -1.836 local terms energy: -142.953501 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.270 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: 439 Temperature: 0.950000 Total energy: -417.566081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.566081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.566081 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.032 local terms energy: -154.729370 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.886 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -410.469282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.469282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.469282 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.593 local terms energy: -152.192292 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.925 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -346.652815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.652815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.652815 (E_RNA) where: Base-Base interactions energy: -213.118 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.285 local terms energy: -133.249805 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -35.785 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -274.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.373318 (E_RNA) where: Base-Base interactions energy: -159.297 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.301 local terms energy: -114.774831 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -23.954 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -255.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.012781 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.380 local terms energy: -100.675937 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -19.652 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -241.260668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.260668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.260668 (E_RNA) where: Base-Base interactions energy: -134.901 where: short stacking energy: -69.126 Base-Backbone interact. energy: -1.243 local terms energy: -105.116118 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.620 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -149.547693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.547693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.547693 (E_RNA) where: Base-Base interactions energy: -52.026 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.595 local terms energy: -96.927592 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: 1.327 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -139.918194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.918194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.918194 (E_RNA) where: Base-Base interactions energy: -57.251 where: short stacking energy: -51.818 Base-Backbone interact. energy: -0.773 local terms energy: -81.894831 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -1.479 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -131.023854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.023854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023854 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.423 local terms energy: -86.961538 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: 2.112 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -467.134416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.134416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.134416 (E_RNA) where: Base-Base interactions energy: -302.286 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.704 local terms energy: -164.144557 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -43.873 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -428.821542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.821542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.821542 (E_RNA) where: Base-Base interactions energy: -285.170 where: short stacking energy: -144.705 Base-Backbone interact. energy: 0.142 local terms energy: -143.793368 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -16.920 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: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -421.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.480169 (E_RNA) where: Base-Base interactions energy: -265.537 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.371 local terms energy: -155.572010 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.423 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -371.075633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.075633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.075633 (E_RNA) where: Base-Base interactions energy: -235.458 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.074 local terms energy: -135.543597 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -30.690 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -301.592721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.592721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.592721 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -97.638 Base-Backbone interact. energy: -0.973 local terms energy: -123.427902 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -22.672 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -266.548392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.548392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.548392 (E_RNA) where: Base-Base interactions energy: -149.077 where: short stacking energy: -83.275 Base-Backbone interact. energy: -0.405 local terms energy: -117.066679 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -19.412 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -246.244260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.244260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.244260 (E_RNA) where: Base-Base interactions energy: -149.580 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.194 local terms energy: -96.469793 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -13.595 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -155.516293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.516293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.516293 (E_RNA) where: Base-Base interactions energy: -62.686 where: short stacking energy: -39.571 Base-Backbone interact. energy: 0.774 local terms energy: -93.604028 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: 0.434 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -153.680650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.680650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.680650 (E_RNA) where: Base-Base interactions energy: -65.935 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.396 local terms energy: -87.349694 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -11.357 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -132.058140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.058140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.058140 (E_RNA) where: Base-Base interactions energy: -51.769 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.374 local terms energy: -79.914930 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -7.484 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -463.956143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.956143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.956143 (E_RNA) where: Base-Base interactions energy: -310.354 where: short stacking energy: -150.259 Base-Backbone interact. energy: 2.199 local terms energy: -155.801790 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.454 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -407.969014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969014 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -126.792 Base-Backbone interact. energy: -1.516 local terms energy: -135.501823 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -40.595 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: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -400.784663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.784663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.784663 (E_RNA) where: Base-Base interactions energy: -250.352 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.107 local terms energy: -150.325178 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -42.474 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -371.704281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.704281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.704281 (E_RNA) where: Base-Base interactions energy: -227.758 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.197 local terms energy: -143.749867 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.534 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -326.828267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.828267 (E_RNA) where: Base-Base interactions energy: -195.881 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.164 local terms energy: -130.783418 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -27.961 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -283.840045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.840045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.840045 (E_RNA) where: Base-Base interactions energy: -165.428 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.349 local terms energy: -118.062148 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -25.337 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -269.759031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.759031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.759031 (E_RNA) where: Base-Base interactions energy: -151.246 where: short stacking energy: -74.405 Base-Backbone interact. energy: -1.053 local terms energy: -117.459922 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -26.124 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -141.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.920951 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -35.234 Base-Backbone interact. energy: -2.403 local terms energy: -97.683092 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: 0.656 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -155.170987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.170987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.170987 (E_RNA) where: Base-Base interactions energy: -59.958 where: short stacking energy: -55.629 Base-Backbone interact. energy: -1.028 local terms energy: -94.185224 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -1.905 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -138.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.965927 (E_RNA) where: Base-Base interactions energy: -55.896 where: short stacking energy: -40.308 Base-Backbone interact. energy: 3.758 local terms energy: -86.827888 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -0.448 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -466.670536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.670536 (E_RNA) where: Base-Base interactions energy: -308.910 where: short stacking energy: -145.135 Base-Backbone interact. energy: -2.017 local terms energy: -155.743354 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.494 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -411.415811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.415811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.415811 (E_RNA) where: Base-Base interactions energy: -259.854 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.582 local terms energy: -150.979861 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -41.606 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: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -384.323830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.323830 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.347 local terms energy: -138.573260 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -41.492 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -348.326899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.326899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.326899 (E_RNA) where: Base-Base interactions energy: -215.412 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.541 local terms energy: -132.374392 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -331.448886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.448886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.448886 (E_RNA) where: Base-Base interactions energy: -196.673 where: short stacking energy: -107.903 Base-Backbone interact. energy: -0.872 local terms energy: -133.904154 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -35.711 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -270.553868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.553868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553868 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -79.787 Base-Backbone interact. energy: 2.453 local terms energy: -136.488480 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -22.871 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -260.832227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.832227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832227 (E_RNA) where: Base-Base interactions energy: -161.364 where: short stacking energy: -77.436 Base-Backbone interact. energy: 2.038 local terms energy: -101.506848 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.868 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: 442 Temperature: 1.250000 Total energy: -155.758224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.758224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.758224 (E_RNA) where: Base-Base interactions energy: -64.169 where: short stacking energy: -45.780 Base-Backbone interact. energy: -0.454 local terms energy: -91.135002 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: 4.167 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -136.750209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.750209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.750209 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -30.542 Base-Backbone interact. energy: -1.856 local terms energy: -93.956944 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: 6.300 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -132.531360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.531360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.531360 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -40.865 Base-Backbone interact. energy: -1.013 local terms energy: -89.355912 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -1.949 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -472.178651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.178651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.178651 (E_RNA) where: Base-Base interactions energy: -310.046 where: short stacking energy: -141.043 Base-Backbone interact. energy: -1.197 local terms energy: -160.935389 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.307 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -420.115141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.115141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.115141 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -131.003 Base-Backbone interact. energy: -1.015 local terms energy: -140.408358 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -40.222 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -406.107689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.107689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.107689 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.705 local terms energy: -149.048482 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -43.434 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -343.471329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.471329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.471329 (E_RNA) where: Base-Base interactions energy: -218.939 where: short stacking energy: -108.721 Base-Backbone interact. energy: 0.408 local terms energy: -124.941200 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -20.900 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -324.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.695993 (E_RNA) where: Base-Base interactions energy: -187.698 where: short stacking energy: -110.313 Base-Backbone interact. energy: -1.354 local terms energy: -135.644130 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -31.997 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -269.852452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.852452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.852452 (E_RNA) where: Base-Base interactions energy: -157.433 where: short stacking energy: -82.224 Base-Backbone interact. energy: 0.696 local terms energy: -113.115042 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -15.275 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -246.647691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647691 (E_RNA) where: Base-Base interactions energy: -131.486 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.051 local terms energy: -115.111534 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -17.275 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -146.489947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.489947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.489947 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.960 local terms energy: -86.370389 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -0.984 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -146.941246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.941246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.941246 (E_RNA) where: Base-Base interactions energy: -57.860 where: short stacking energy: -52.993 Base-Backbone interact. energy: 0.407 local terms energy: -89.488265 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -7.204 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -138.337430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.337430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.337430 (E_RNA) where: Base-Base interactions energy: -51.441 where: short stacking energy: -45.705 Base-Backbone interact. energy: 0.743 local terms energy: -87.639578 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -3.578 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -462.305208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.305208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.305208 (E_RNA) where: Base-Base interactions energy: -307.237 where: short stacking energy: -146.934 Base-Backbone interact. energy: -2.973 local terms energy: -152.095063 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -43.831 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -416.935008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.935008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.935008 (E_RNA) where: Base-Base interactions energy: -268.856 where: short stacking energy: -123.029 Base-Backbone interact. energy: 0.403 local terms energy: -148.482518 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.777 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -396.847752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.847752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.847752 (E_RNA) where: Base-Base interactions energy: -249.951 where: short stacking energy: -126.760 Base-Backbone interact. energy: -1.299 local terms energy: -145.597767 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -36.678 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -361.500315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.500315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.500315 (E_RNA) where: Base-Base interactions energy: -225.851 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.428 local terms energy: -135.221004 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -37.668 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -284.712861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.712861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.712861 (E_RNA) where: Base-Base interactions energy: -160.199 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.425 local terms energy: -124.089085 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -26.168 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -276.302983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302983 (E_RNA) where: Base-Base interactions energy: -162.299 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.099 local terms energy: -113.904888 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -23.163 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -256.524737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.524737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.524737 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -70.485 Base-Backbone interact. energy: -0.158 local terms energy: -118.149513 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -17.925 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -152.084075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.084075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.084075 (E_RNA) where: Base-Base interactions energy: -61.592 where: short stacking energy: -31.584 Base-Backbone interact. energy: -1.461 local terms energy: -89.031419 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: 2.231 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -151.053414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.053414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.053414 (E_RNA) where: Base-Base interactions energy: -54.356 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.189 local terms energy: -96.508315 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -5.432 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -124.635509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.635509 (E_RNA) where: Base-Base interactions energy: -35.017 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.761 local terms energy: -88.856911 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: 0.457 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -465.302547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.302547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.302547 (E_RNA) where: Base-Base interactions energy: -317.987 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.668 local terms energy: -146.647805 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -42.053 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -411.572134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.572134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.572134 (E_RNA) where: Base-Base interactions energy: -265.940 where: short stacking energy: -119.908 Base-Backbone interact. energy: 0.518 local terms energy: -146.150083 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.007 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -429.435357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.435357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.435357 (E_RNA) where: Base-Base interactions energy: -279.584 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.839 local terms energy: -149.011964 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.531 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -359.490746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.490746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.490746 (E_RNA) where: Base-Base interactions energy: -235.709 where: short stacking energy: -113.293 Base-Backbone interact. energy: 1.640 local terms energy: -125.420964 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -31.850 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -293.774066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.774066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.774066 (E_RNA) where: Base-Base interactions energy: -153.572 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.291 local terms energy: -139.911249 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -25.414 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -277.193890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.193890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.193890 (E_RNA) where: Base-Base interactions energy: -157.783 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.199 local terms energy: -119.210992 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -19.590 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -261.863710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.863710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.863710 (E_RNA) where: Base-Base interactions energy: -141.785 where: short stacking energy: -82.160 Base-Backbone interact. energy: 0.354 local terms energy: -120.432675 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -20.473 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -143.531364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.531364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.531364 (E_RNA) where: Base-Base interactions energy: -47.980 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.828 local terms energy: -94.723311 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -0.907 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -158.626237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.626237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.626237 (E_RNA) where: Base-Base interactions energy: -67.291 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.559 local terms energy: -90.776123 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -5.823 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -135.382701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.382701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.382701 (E_RNA) where: Base-Base interactions energy: -57.183 where: short stacking energy: -32.568 Base-Backbone interact. energy: 1.612 local terms energy: -79.811925 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: 8.585 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -460.165575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.165575 (E_RNA) where: Base-Base interactions energy: -300.221 where: short stacking energy: -153.430 Base-Backbone interact. energy: -2.596 local terms energy: -157.348599 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -44.471 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -419.412087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412087 (E_RNA) where: Base-Base interactions energy: -259.548 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.590 local terms energy: -159.273837 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.904 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -411.864060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.864060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.864060 (E_RNA) where: Base-Base interactions energy: -260.246 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.580 local terms energy: -151.037425 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -46.101 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -367.153612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.153612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.153612 (E_RNA) where: Base-Base interactions energy: -240.218 where: short stacking energy: -121.548 Base-Backbone interact. energy: 2.250 local terms energy: -129.185203 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.594 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -306.161477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.161477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.161477 (E_RNA) where: Base-Base interactions energy: -179.561 where: short stacking energy: -100.731 Base-Backbone interact. energy: -0.708 local terms energy: -125.891975 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -22.682 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -273.138975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.138975 (E_RNA) where: Base-Base interactions energy: -162.395 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.125 local terms energy: -110.619254 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -18.244 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -278.317460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.317460 (E_RNA) where: Base-Base interactions energy: -169.367 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.874 local terms energy: -108.075694 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -19.312 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: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -153.562797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.562797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.562797 (E_RNA) where: Base-Base interactions energy: -59.839 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.508 local terms energy: -93.215606 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -9.338 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -156.022543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.022543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.022543 (E_RNA) where: Base-Base interactions energy: -73.036 where: short stacking energy: -45.857 Base-Backbone interact. energy: -1.573 local terms energy: -81.413923 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: 5.542 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -141.516967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.516967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.516967 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -43.542 Base-Backbone interact. energy: -1.030 local terms energy: -77.429727 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.625 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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -456.731364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.731364 (E_RNA) where: Base-Base interactions energy: -305.744 where: short stacking energy: -148.416 Base-Backbone interact. energy: -1.406 local terms energy: -149.581785 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.571 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -410.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.334987 (E_RNA) where: Base-Base interactions energy: -261.011 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.210 local terms energy: -149.113635 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -32.217 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -388.689710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.689710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689710 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.928 local terms energy: -132.374460 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -16.793 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -372.551280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551280 (E_RNA) where: Base-Base interactions energy: -231.473 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.209 local terms energy: -140.869588 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -31.604 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -311.885597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.885597 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.115 local terms energy: -128.115705 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -24.072 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -282.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.967786 (E_RNA) where: Base-Base interactions energy: -166.122 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.726 local terms energy: -116.119591 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -18.292 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -280.864184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.864184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.864184 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.989 local terms energy: -126.343855 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -27.655 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -148.364497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.364497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.364497 (E_RNA) where: Base-Base interactions energy: -50.848 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.151 local terms energy: -97.366033 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -8.189 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -143.725756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.725756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.725756 (E_RNA) where: Base-Base interactions energy: -58.313 where: short stacking energy: -54.432 Base-Backbone interact. energy: -0.543 local terms energy: -84.870489 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: 0.963 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: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -131.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.207746 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.210 local terms energy: -90.777656 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -3.981 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: 448 Temperature: 0.900000 Total energy: -458.863975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.863975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.863975 (E_RNA) where: Base-Base interactions energy: -311.586 where: short stacking energy: -139.227 Base-Backbone interact. energy: -2.019 local terms energy: -145.259151 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.985 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -427.655660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.655660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.655660 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -143.984 Base-Backbone interact. energy: -1.880 local terms energy: -139.788495 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -42.544 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -408.746454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.746454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.746454 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -118.023 Base-Backbone interact. energy: -0.610 local terms energy: -153.076547 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -36.816 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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -375.106421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.106421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.106421 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.045 local terms energy: -143.629143 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -33.268 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -297.273355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.273355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.273355 (E_RNA) where: Base-Base interactions energy: -169.215 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.597 local terms energy: -127.461554 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -25.655 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -295.158663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.158663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.158663 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.050 local terms energy: -115.788644 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -23.059 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -269.162754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.162754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.162754 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -73.870 Base-Backbone interact. energy: -0.475 local terms energy: -117.182985 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -17.741 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -174.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.003523 (E_RNA) where: Base-Base interactions energy: -76.776 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.155 local terms energy: -97.073284 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -13.848 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -183.836066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.836066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.836066 (E_RNA) where: Base-Base interactions energy: -91.991 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.191 local terms energy: -91.653694 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: 2.645 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -130.206139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.206139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.206139 (E_RNA) where: Base-Base interactions energy: -35.989 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.230 local terms energy: -93.986362 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 2.264 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -447.867722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.867722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.867722 (E_RNA) where: Base-Base interactions energy: -295.617 where: short stacking energy: -139.509 Base-Backbone interact. energy: -1.424 local terms energy: -150.826518 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -39.976 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -430.273868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.273868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.273868 (E_RNA) where: Base-Base interactions energy: -281.255 where: short stacking energy: -141.915 Base-Backbone interact. energy: -1.907 local terms energy: -147.111603 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.737 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -395.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.145633 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -124.831 Base-Backbone interact. energy: -1.724 local terms energy: -132.437191 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.118 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -383.740230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.740230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740230 (E_RNA) where: Base-Base interactions energy: -236.624 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.610 local terms energy: -146.505786 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -33.196 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -300.746705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.746705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.746705 (E_RNA) where: Base-Base interactions energy: -184.108 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.139 local terms energy: -116.499850 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -24.124 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -280.235701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.235701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.235701 (E_RNA) where: Base-Base interactions energy: -152.168 where: short stacking energy: -79.932 Base-Backbone interact. energy: 1.019 local terms energy: -129.086599 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -24.408 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -253.340019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.340019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.340019 (E_RNA) where: Base-Base interactions energy: -145.629 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.587 local terms energy: -107.124304 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -8.939 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -168.843044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.843044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.843044 (E_RNA) where: Base-Base interactions energy: -72.904 where: short stacking energy: -67.636 Base-Backbone interact. energy: 0.698 local terms energy: -96.637763 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -9.373 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -150.858193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.858193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.858193 (E_RNA) where: Base-Base interactions energy: -53.287 where: short stacking energy: -51.959 Base-Backbone interact. energy: 0.958 local terms energy: -98.529578 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -4.231 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -143.998437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.998437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.998437 (E_RNA) where: Base-Base interactions energy: -55.459 where: short stacking energy: -55.185 Base-Backbone interact. energy: -0.149 local terms energy: -88.390089 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -5.468 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -447.189689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.189689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.189689 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -135.671 Base-Backbone interact. energy: 1.272 local terms energy: -147.299292 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -41.020 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -436.092115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.092115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092115 (E_RNA) where: Base-Base interactions energy: -293.179 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.644 local terms energy: -142.268613 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -29.086 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -391.843269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843269 (E_RNA) where: Base-Base interactions energy: -243.296 where: short stacking energy: -119.239 Base-Backbone interact. energy: 0.555 local terms energy: -149.102775 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.931 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -388.964912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.964912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.964912 (E_RNA) where: Base-Base interactions energy: -253.930 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.497 local terms energy: -134.537884 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -43.445 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -290.324463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.324463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.324463 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.341 local terms energy: -98.576830 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -18.992 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -279.118974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.118974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.118974 (E_RNA) where: Base-Base interactions energy: -157.513 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.132 local terms energy: -121.474327 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -24.148 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: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -257.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.721142 (E_RNA) where: Base-Base interactions energy: -151.015 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.461 local terms energy: -106.245205 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -15.708 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -215.515090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.515090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.515090 (E_RNA) where: Base-Base interactions energy: -113.602 where: short stacking energy: -72.501 Base-Backbone interact. energy: 0.441 local terms energy: -102.353824 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -12.788 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -142.501648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.501648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.501648 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -39.384 Base-Backbone interact. energy: -0.518 local terms energy: -102.599837 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -0.781 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -126.446466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.446466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.446466 (E_RNA) where: Base-Base interactions energy: -29.994 where: short stacking energy: -26.928 Base-Backbone interact. energy: -1.696 local terms energy: -94.756033 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: 4.948 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -455.441848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.441848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.441848 (E_RNA) where: Base-Base interactions energy: -301.928 where: short stacking energy: -153.509 Base-Backbone interact. energy: -0.894 local terms energy: -152.619387 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -43.327 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: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -406.612587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.612587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.612587 (E_RNA) where: Base-Base interactions energy: -270.012 where: short stacking energy: -125.285 Base-Backbone interact. energy: -1.842 local terms energy: -134.757961 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.612 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: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -390.276404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276404 (E_RNA) where: Base-Base interactions energy: -255.243 where: short stacking energy: -121.149 Base-Backbone interact. energy: -1.006 local terms energy: -134.027561 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -33.304 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -331.085760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.085760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.085760 (E_RNA) where: Base-Base interactions energy: -189.871 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.145 local terms energy: -141.069755 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -30.053 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -341.609896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609896 (E_RNA) where: Base-Base interactions energy: -227.135 where: short stacking energy: -93.715 Base-Backbone interact. energy: -1.739 local terms energy: -112.736211 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -18.222 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: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -296.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.456490 (E_RNA) where: Base-Base interactions energy: -178.793 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.712 local terms energy: -116.951035 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -25.219 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -264.889783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.889783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.889783 (E_RNA) where: Base-Base interactions energy: -141.780 where: short stacking energy: -76.537 Base-Backbone interact. energy: -2.633 local terms energy: -120.476777 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -18.569 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -237.381905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.381905 (E_RNA) where: Base-Base interactions energy: -139.332 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.703 local terms energy: -97.346773 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -14.141 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -154.085780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.085780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.085780 (E_RNA) where: Base-Base interactions energy: -64.315 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.911 local terms energy: -88.860568 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -7.985 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -142.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.560925 (E_RNA) where: Base-Base interactions energy: -58.600 where: short stacking energy: -41.489 Base-Backbone interact. energy: 1.864 local terms energy: -85.824983 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -4.312 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -459.115209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.115209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.115209 (E_RNA) where: Base-Base interactions energy: -307.686 where: short stacking energy: -153.101 Base-Backbone interact. energy: 0.491 local terms energy: -151.919645 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -45.674 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: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -425.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507559 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.303 local terms energy: -147.216252 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.534 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -326.994483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.994483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.994483 (E_RNA) where: Base-Base interactions energy: -204.447 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.307 local terms energy: -122.240106 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -20.482 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -378.725876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.725876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725876 (E_RNA) where: Base-Base interactions energy: -240.154 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.200 local terms energy: -138.371748 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.536 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -361.602537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.602537 (E_RNA) where: Base-Base interactions energy: -235.463 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.651 local terms energy: -125.488583 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -30.839 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -296.405851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.405851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405851 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -88.720 Base-Backbone interact. energy: 0.971 local terms energy: -127.609557 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -27.037 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -273.667919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.667919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.667919 (E_RNA) where: Base-Base interactions energy: -152.434 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.472 local terms energy: -120.762153 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -17.325 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -211.723016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.723016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.723016 (E_RNA) where: Base-Base interactions energy: -106.649 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.208 local terms energy: -104.865224 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -15.283 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -152.189850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.189850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.189850 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.375 local terms energy: -86.431218 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: 4.187 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: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -138.636585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.636585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.636585 (E_RNA) where: Base-Base interactions energy: -53.738 where: short stacking energy: -45.918 Base-Backbone interact. energy: -0.103 local terms energy: -84.795837 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: 5.298 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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -466.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.120084 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -140.182 Base-Backbone interact. energy: -2.507 local terms energy: -152.631067 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -45.291 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -408.948098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.948098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.948098 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.067 local terms energy: -150.254220 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.487 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -341.667976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.667976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.667976 (E_RNA) where: Base-Base interactions energy: -193.131 where: short stacking energy: -108.531 Base-Backbone interact. energy: 1.740 local terms energy: -150.276316 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -30.382 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -369.688001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.688001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.688001 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -119.682 Base-Backbone interact. energy: -1.734 local terms energy: -134.670112 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -38.026 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -349.157075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.157075 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.569 local terms energy: -127.627976 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -35.202 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -285.895786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.895786 (E_RNA) where: Base-Base interactions energy: -170.639 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.160 local terms energy: -115.096104 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -23.916 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -283.271918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.271918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.271918 (E_RNA) where: Base-Base interactions energy: -174.864 where: short stacking energy: -87.178 Base-Backbone interact. energy: -0.602 local terms energy: -107.806399 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -19.414 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -230.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.020047 (E_RNA) where: Base-Base interactions energy: -107.526 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.289 local terms energy: -122.205153 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -13.896 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -160.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.006540 (E_RNA) where: Base-Base interactions energy: -71.019 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.926 local terms energy: -88.061821 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: 0.764 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -132.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.381206 (E_RNA) where: Base-Base interactions energy: -47.115 where: short stacking energy: -38.693 Base-Backbone interact. energy: -0.548 local terms energy: -84.717956 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: 3.472 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -464.935077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.935077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.935077 (E_RNA) where: Base-Base interactions energy: -308.833 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.521 local terms energy: -155.580810 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -41.553 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -430.007365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.007365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.007365 (E_RNA) where: Base-Base interactions energy: -277.311 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.155 local terms energy: -152.540643 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -42.304 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -335.053039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.053039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.053039 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.197 local terms energy: -137.066768 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -33.270 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -365.851069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851069 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.992 local terms energy: -134.151517 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -29.674 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -321.851881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.851881 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -104.305 Base-Backbone interact. energy: -0.446 local terms energy: -129.462509 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -31.450 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -357.385384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385384 (E_RNA) where: Base-Base interactions energy: -217.368 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.578 local terms energy: -139.439327 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.317 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -225.510677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.510677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.510677 (E_RNA) where: Base-Base interactions energy: -110.116 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.102 local terms energy: -115.292713 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.350 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -258.114182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.114182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.114182 (E_RNA) where: Base-Base interactions energy: -141.482 where: short stacking energy: -76.116 Base-Backbone interact. energy: 2.019 local terms energy: -118.651212 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -20.922 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: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -129.754703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.754703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.754703 (E_RNA) where: Base-Base interactions energy: -51.832 where: short stacking energy: -49.397 Base-Backbone interact. energy: -0.502 local terms energy: -77.420949 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: 2.436 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -137.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.493062 (E_RNA) where: Base-Base interactions energy: -45.497 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.725 local terms energy: -91.271370 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 0.614 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: 455 Temperature: 0.900000 Total energy: -463.023930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.023930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023930 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -149.126 Base-Backbone interact. energy: -1.202 local terms energy: -153.621422 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -42.621 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -409.627633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.627633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.627633 (E_RNA) where: Base-Base interactions energy: -255.696 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.077 local terms energy: -153.853878 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -42.310 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -337.213220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213220 (E_RNA) where: Base-Base interactions energy: -193.111 where: short stacking energy: -97.470 Base-Backbone interact. energy: 0.936 local terms energy: -145.038211 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -26.721 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -315.917197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.917197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.917197 (E_RNA) where: Base-Base interactions energy: -188.867 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.477 local terms energy: -126.573266 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -26.894 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -368.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.284591 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -107.617 Base-Backbone interact. energy: -1.609 local terms energy: -128.428777 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -28.456 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -348.481859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.481859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.481859 (E_RNA) where: Base-Base interactions energy: -217.480 where: short stacking energy: -93.123 Base-Backbone interact. energy: 0.974 local terms energy: -131.975415 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -32.127 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -255.591705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.591705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.591705 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.510 local terms energy: -114.085885 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -18.837 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: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -252.713034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.713034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.713034 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -80.204 Base-Backbone interact. energy: 0.368 local terms energy: -103.623077 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -20.732 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -138.698523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.698523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.698523 (E_RNA) where: Base-Base interactions energy: -46.794 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.475 local terms energy: -91.428937 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: 4.201 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -140.434567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.434567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.434567 (E_RNA) where: Base-Base interactions energy: -53.845 where: short stacking energy: -36.958 Base-Backbone interact. energy: -1.004 local terms energy: -85.584688 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 6.217 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -445.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.143127 (E_RNA) where: Base-Base interactions energy: -298.381 where: short stacking energy: -137.637 Base-Backbone interact. energy: 0.163 local terms energy: -146.924991 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -37.250 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -435.430198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.430198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.430198 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.929818 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -46.572 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -325.057193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057193 (E_RNA) where: Base-Base interactions energy: -188.996 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.063 local terms energy: -135.998306 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -33.578 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -337.419270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.419270 (E_RNA) where: Base-Base interactions energy: -208.086 where: short stacking energy: -107.447 Base-Backbone interact. energy: -1.579 local terms energy: -127.754423 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -26.493 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -382.313611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.313611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313611 (E_RNA) where: Base-Base interactions energy: -248.340 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.798 local terms energy: -133.175186 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -23.763 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -351.774453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.774453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.774453 (E_RNA) where: Base-Base interactions energy: -227.216 where: short stacking energy: -107.753 Base-Backbone interact. energy: 0.424 local terms energy: -124.981858 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.380 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: 456 Temperature: 1.200000 Total energy: -227.820636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.820636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.820636 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -73.293 Base-Backbone interact. energy: 0.269 local terms energy: -99.485992 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -14.437 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: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -256.146321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.146321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.146321 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.870 local terms energy: -106.863297 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -20.222 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: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -154.746298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.746298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.746298 (E_RNA) where: Base-Base interactions energy: -66.086 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.558 local terms energy: -88.102112 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -13.924 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -122.052636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.052636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.052636 (E_RNA) where: Base-Base interactions energy: -39.104 where: short stacking energy: -37.925 Base-Backbone interact. energy: 1.779 local terms energy: -84.727564 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: 0.384 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -461.887235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.887235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.887235 (E_RNA) where: Base-Base interactions energy: -306.720 where: short stacking energy: -143.421 Base-Backbone interact. energy: -0.869 local terms energy: -154.298535 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -41.269 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -436.481638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.481638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.481638 (E_RNA) where: Base-Base interactions energy: -285.941 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.145 local terms energy: -150.396093 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -46.100 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -349.157108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.157108 (E_RNA) where: Base-Base interactions energy: -206.709 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.865 local terms energy: -141.583776 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -33.355 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -393.570622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.570622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.570622 (E_RNA) where: Base-Base interactions energy: -245.672 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.575 local terms energy: -147.323670 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -31.350 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -323.125750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.125750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.125750 (E_RNA) where: Base-Base interactions energy: -202.559 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.910 local terms energy: -119.656341 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -28.771 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -327.995608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.995608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995608 (E_RNA) where: Base-Base interactions energy: -201.948 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.194 local terms energy: -125.853813 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -32.106 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -207.417722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417722 (E_RNA) where: Base-Base interactions energy: -108.494 where: short stacking energy: -63.919 Base-Backbone interact. energy: -2.037 local terms energy: -96.886534 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -7.146 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -233.376098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.376098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.376098 (E_RNA) where: Base-Base interactions energy: -124.785 where: short stacking energy: -63.777 Base-Backbone interact. energy: -0.220 local terms energy: -108.370855 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -10.913 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -156.131434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.131434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.131434 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.109 local terms energy: -82.962652 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -2.789 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -124.669527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.669527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.669527 (E_RNA) where: Base-Base interactions energy: -43.377 where: short stacking energy: -37.736 Base-Backbone interact. energy: 1.419 local terms energy: -82.711745 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: 2.421 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -462.956725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956725 (E_RNA) where: Base-Base interactions energy: -298.929 where: short stacking energy: -142.425 Base-Backbone interact. energy: -2.785 local terms energy: -161.242691 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -43.935 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: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -421.209888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.209888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.209888 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -132.538 Base-Backbone interact. energy: -0.307 local terms energy: -159.544585 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -43.171 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -396.607249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.607249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.607249 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.870 local terms energy: -146.351579 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.724 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -317.781880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.781880 (E_RNA) where: Base-Base interactions energy: -192.087 where: short stacking energy: -91.358 Base-Backbone interact. energy: -1.914 local terms energy: -123.780892 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -352.722544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.722544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.722544 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -114.511 Base-Backbone interact. energy: 2.005 local terms energy: -133.654952 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.625 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -296.587517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.587517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.587517 (E_RNA) where: Base-Base interactions energy: -168.514 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.064 local terms energy: -128.009475 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -31.627 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -191.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.931302 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -69.237 Base-Backbone interact. energy: -0.507 local terms energy: -94.876597 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -4.679 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -182.981683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.981683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.981683 (E_RNA) where: Base-Base interactions energy: -86.713 where: short stacking energy: -50.747 Base-Backbone interact. energy: 0.262 local terms energy: -96.531141 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -9.399 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -167.602871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.602871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.602871 (E_RNA) where: Base-Base interactions energy: -88.969 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.585 local terms energy: -78.048524 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: 0.974 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -148.515873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.515873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.515873 (E_RNA) where: Base-Base interactions energy: -71.491 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.345 local terms energy: -76.679542 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: 3.123 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -456.344444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.344444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344444 (E_RNA) where: Base-Base interactions energy: -295.018 where: short stacking energy: -135.431 Base-Backbone interact. energy: -1.832 local terms energy: -159.494308 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -44.393 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -428.934757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.934757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.934757 (E_RNA) where: Base-Base interactions energy: -278.303 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.567 local terms energy: -150.064758 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -43.895 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: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -412.740487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.740487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.740487 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -136.083 Base-Backbone interact. energy: 1.181 local terms energy: -145.067399 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -41.929 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -360.774318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.774318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.774318 (E_RNA) where: Base-Base interactions energy: -229.445 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.115 local terms energy: -131.215045 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -31.827 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -304.357716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.357716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.357716 (E_RNA) where: Base-Base interactions energy: -174.477 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.834 local terms energy: -129.047046 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -26.571 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -300.302158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.302158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.302158 (E_RNA) where: Base-Base interactions energy: -186.368 where: short stacking energy: -87.687 Base-Backbone interact. energy: 0.169 local terms energy: -114.103327 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -23.534 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -172.125200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.125200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.125200 (E_RNA) where: Base-Base interactions energy: -74.859 where: short stacking energy: -66.978 Base-Backbone interact. energy: -0.266 local terms energy: -97.000139 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -13.635 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -175.171278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.171278 (E_RNA) where: Base-Base interactions energy: -88.732 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.137 local terms energy: -86.302740 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -4.491 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -149.294647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.294647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.294647 (E_RNA) where: Base-Base interactions energy: -64.916 where: short stacking energy: -53.759 Base-Backbone interact. energy: 0.968 local terms energy: -85.346959 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -4.855 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -140.606624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.606624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.606624 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.015 local terms energy: -73.402761 where: bonds (distance) C4'-P energy: -9.180 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -7.943 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -456.519132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.519132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.519132 (E_RNA) where: Base-Base interactions energy: -293.501 where: short stacking energy: -138.151 Base-Backbone interact. energy: -1.174 local terms energy: -161.843854 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -42.560 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -423.975361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975361 (E_RNA) where: Base-Base interactions energy: -270.292 where: short stacking energy: -125.545 Base-Backbone interact. energy: -1.538 local terms energy: -152.144543 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -17.852 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: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -378.467856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.467856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467856 (E_RNA) where: Base-Base interactions energy: -234.457 where: short stacking energy: -120.732 Base-Backbone interact. energy: -1.681 local terms energy: -142.329373 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -40.513 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: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -391.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.939865 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.186 local terms energy: -130.868354 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -35.255 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: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -311.071954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.071954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.071954 (E_RNA) where: Base-Base interactions energy: -181.269 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.261 local terms energy: -129.541965 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -29.314 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -303.681126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.681126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.681126 (E_RNA) where: Base-Base interactions energy: -182.674 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.787 local terms energy: -120.219270 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -27.371 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -179.029372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.029372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.029372 (E_RNA) where: Base-Base interactions energy: -80.507 where: short stacking energy: -54.700 Base-Backbone interact. energy: 1.373 local terms energy: -99.895010 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -4.715 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: 460 Temperature: 1.250000 Total energy: -164.217912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.217912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.217912 (E_RNA) where: Base-Base interactions energy: -75.276 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.912 local terms energy: -88.030444 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -134.759188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.759188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.759188 (E_RNA) where: Base-Base interactions energy: -42.044 where: short stacking energy: -35.357 Base-Backbone interact. energy: -1.925 local terms energy: -90.790102 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: 4.485 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -146.838008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.838008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.838008 (E_RNA) where: Base-Base interactions energy: -56.261 where: short stacking energy: -47.631 Base-Backbone interact. energy: 2.394 local terms energy: -92.971162 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -9.376 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: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -444.396413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.396413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396413 (E_RNA) where: Base-Base interactions energy: -295.661 where: short stacking energy: -148.786 Base-Backbone interact. energy: -2.286 local terms energy: -146.449747 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.512 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -415.413793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413793 (E_RNA) where: Base-Base interactions energy: -269.465 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.572 local terms energy: -145.376732 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -34.790 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -378.000975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.000975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.000975 (E_RNA) where: Base-Base interactions energy: -242.112 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.519 local terms energy: -135.370568 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -27.121 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -377.812298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.812298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812298 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.412 local terms energy: -146.870546 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -35.288 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -341.134397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.134397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.134397 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.471 local terms energy: -126.239349 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -26.447 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: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -278.768808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.768808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.768808 (E_RNA) where: Base-Base interactions energy: -159.813 where: short stacking energy: -88.509 Base-Backbone interact. energy: 3.053 local terms energy: -122.009117 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -22.065 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -176.084672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.084672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.084672 (E_RNA) where: Base-Base interactions energy: -73.567 where: short stacking energy: -70.581 Base-Backbone interact. energy: 0.609 local terms energy: -103.127188 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -8.179 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -165.309744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.309744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.309744 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -44.037 Base-Backbone interact. energy: -1.147 local terms energy: -94.600406 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -11.131 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: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -138.591379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.591379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.591379 (E_RNA) where: Base-Base interactions energy: -43.883 where: short stacking energy: -33.934 Base-Backbone interact. energy: 1.147 local terms energy: -95.856069 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -0.936 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -125.663696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.663696 (E_RNA) where: Base-Base interactions energy: -32.815 where: short stacking energy: -31.677 Base-Backbone interact. energy: -1.020 local terms energy: -91.827806 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: 2.550 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -431.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.699468 (E_RNA) where: Base-Base interactions energy: -279.723 where: short stacking energy: -133.017 Base-Backbone interact. energy: 0.084 local terms energy: -152.060513 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.728 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -464.106362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.106362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106362 (E_RNA) where: Base-Base interactions energy: -305.545 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.445 local terms energy: -158.115802 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -44.077 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -387.049930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.049930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.049930 (E_RNA) where: Base-Base interactions energy: -257.374 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.292 local terms energy: -129.384182 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -32.646 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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -339.988897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988897 (E_RNA) where: Base-Base interactions energy: -211.334 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.082 local terms energy: -128.572569 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -27.179 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -282.152646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.152646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.152646 (E_RNA) where: Base-Base interactions energy: -166.576 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.623 local terms energy: -114.953615 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -23.617 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -317.706323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.706323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706323 (E_RNA) where: Base-Base interactions energy: -194.077 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.940 local terms energy: -122.689304 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -12.369 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -166.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.086075 (E_RNA) where: Base-Base interactions energy: -63.728 where: short stacking energy: -62.690 Base-Backbone interact. energy: -2.158 local terms energy: -100.199923 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -2.295 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -175.994013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.994013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.994013 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.003 local terms energy: -109.143183 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -8.498 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -135.025954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.025954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.025954 (E_RNA) where: Base-Base interactions energy: -43.688 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.471 local terms energy: -90.866515 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 1.338 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -135.800210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.800210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.800210 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.383 local terms energy: -78.798198 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -2.788 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -434.409306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.409306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.409306 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -139.720 Base-Backbone interact. energy: -0.156 local terms energy: -161.467726 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.433 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -453.884119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.884119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.884119 (E_RNA) where: Base-Base interactions energy: -304.806 where: short stacking energy: -132.892 Base-Backbone interact. energy: -1.382 local terms energy: -147.695510 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -43.003 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: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -409.046101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.046101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.046101 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -139.047 Base-Backbone interact. energy: -1.326 local terms energy: -135.372885 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -41.350 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -358.837292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.837292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.837292 (E_RNA) where: Base-Base interactions energy: -226.624 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.303 local terms energy: -131.909895 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -29.856 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: 463 Temperature: 1.100000 Total energy: -291.320233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.320233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.320233 (E_RNA) where: Base-Base interactions energy: -168.911 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.216 local terms energy: -122.193339 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -14.488 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -317.755550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.755550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.755550 (E_RNA) where: Base-Base interactions energy: -196.778 where: short stacking energy: -102.805 Base-Backbone interact. energy: -1.166 local terms energy: -119.811919 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -26.118 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: 463 Temperature: 1.200000 Total energy: -167.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.949545 (E_RNA) where: Base-Base interactions energy: -63.394 where: short stacking energy: -62.171 Base-Backbone interact. energy: -0.137 local terms energy: -104.418224 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -15.373 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -139.515693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.515693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.515693 (E_RNA) where: Base-Base interactions energy: -50.568 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.496 local terms energy: -88.451402 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: 2.604 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -143.392994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.392994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.392994 (E_RNA) where: Base-Base interactions energy: -61.185 where: short stacking energy: -42.205 Base-Backbone interact. energy: -1.336 local terms energy: -80.872219 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -7.990 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -129.932267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.932267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.932267 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -27.722 Base-Backbone interact. energy: -0.634 local terms energy: -89.228539 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: 4.567 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: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -455.000086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000086 (E_RNA) where: Base-Base interactions energy: -305.253 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.246 local terms energy: -149.501692 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -42.027 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: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -433.602724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.602724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602724 (E_RNA) where: Base-Base interactions energy: -285.593 where: short stacking energy: -137.083 Base-Backbone interact. energy: -0.237 local terms energy: -147.772620 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -38.190 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -413.662949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.662949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662949 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -132.702 Base-Backbone interact. energy: 1.014 local terms energy: -147.006799 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -38.080 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -369.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.581016 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.187 local terms energy: -141.141102 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -30.895 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -305.947586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947586 (E_RNA) where: Base-Base interactions energy: -179.192 where: short stacking energy: -89.415 Base-Backbone interact. energy: -0.711 local terms energy: -126.044355 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -25.981 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -292.228294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.228294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.228294 (E_RNA) where: Base-Base interactions energy: -171.615 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.489 local terms energy: -120.124738 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -17.476 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -182.783983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.783983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.783983 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -57.456 Base-Backbone interact. energy: 2.110 local terms energy: -103.759440 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -14.399 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -166.159242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.159242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.159242 (E_RNA) where: Base-Base interactions energy: -74.387 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.879 local terms energy: -90.893459 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -5.612 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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -144.069737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.069737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.069737 (E_RNA) where: Base-Base interactions energy: -53.679 where: short stacking energy: -43.327 Base-Backbone interact. energy: 0.857 local terms energy: -91.248173 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: 4.396 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -139.629611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.629611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.629611 (E_RNA) where: Base-Base interactions energy: -49.952 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.228 local terms energy: -89.449785 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -13.949 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -463.514010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514010 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -150.197 Base-Backbone interact. energy: -1.182 local terms energy: -146.380252 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.846 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -409.632808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.632808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.632808 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.162 local terms energy: -145.322605 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -38.403 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -405.809018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.809018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.809018 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.938 local terms energy: -144.742272 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -38.088 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -308.822116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.822116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.822116 (E_RNA) where: Base-Base interactions energy: -187.959 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.136 local terms energy: -120.727066 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -27.450 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: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -349.772655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.772655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.772655 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.964 local terms energy: -126.732403 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -31.891 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -260.870734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.870734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.870734 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -86.189 Base-Backbone interact. energy: -1.378 local terms energy: -110.542000 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -18.352 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -155.974388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.974388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.974388 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.291 local terms energy: -96.893057 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -0.847 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -157.594940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.594940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.594940 (E_RNA) where: Base-Base interactions energy: -71.978 where: short stacking energy: -57.358 Base-Backbone interact. energy: -0.444 local terms energy: -85.172601 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -5.151 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -142.715793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.715793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.715793 (E_RNA) where: Base-Base interactions energy: -54.419 where: short stacking energy: -38.652 Base-Backbone interact. energy: -2.405 local terms energy: -85.892592 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: 0.151 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -137.217852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.217852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.217852 (E_RNA) where: Base-Base interactions energy: -49.101 where: short stacking energy: -44.824 Base-Backbone interact. energy: 2.303 local terms energy: -90.420222 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -0.330 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -471.715880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.715880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.715880 (E_RNA) where: Base-Base interactions energy: -326.623 where: short stacking energy: -142.572 Base-Backbone interact. energy: -1.963 local terms energy: -143.129045 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -41.173 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -401.614647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.614647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614647 (E_RNA) where: Base-Base interactions energy: -250.373 where: short stacking energy: -131.887 Base-Backbone interact. energy: 0.315 local terms energy: -151.556164 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -34.557 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -409.402146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.402146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.402146 (E_RNA) where: Base-Base interactions energy: -268.892 where: short stacking energy: -122.413 Base-Backbone interact. energy: -1.347 local terms energy: -139.163481 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -35.971 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -305.070501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.070501 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.196 local terms energy: -120.914835 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -28.545 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -337.456342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.456342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.456342 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -102.106 Base-Backbone interact. energy: -1.205 local terms energy: -122.147906 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -13.610 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: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -267.742445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.742445 (E_RNA) where: Base-Base interactions energy: -156.964 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.687 local terms energy: -110.091284 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -19.945 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -168.249989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.249989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.249989 (E_RNA) where: Base-Base interactions energy: -65.018 where: short stacking energy: -64.860 Base-Backbone interact. energy: -0.404 local terms energy: -102.827828 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -5.150 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -159.756401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.756401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.756401 (E_RNA) where: Base-Base interactions energy: -63.504 where: short stacking energy: -51.216 Base-Backbone interact. energy: -0.760 local terms energy: -95.492169 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -4.381 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -141.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.533071 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -47.390 Base-Backbone interact. energy: -0.474 local terms energy: -90.918286 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: 3.511 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -123.200670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.200670 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.521 local terms energy: -82.609274 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: 1.877 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -462.989623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.989623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.989623 (E_RNA) where: Base-Base interactions energy: -310.376 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.703 local terms energy: -150.910832 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -41.860 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -429.957087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.957087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.957087 (E_RNA) where: Base-Base interactions energy: -277.987 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.612 local terms energy: -151.358447 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -42.457 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: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -402.802516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.802516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.802516 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.509 local terms energy: -152.785554 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.645 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: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -375.223332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.223332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.223332 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.826 local terms energy: -128.965693 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.971 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -321.729284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.729284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729284 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.421 local terms energy: -132.689782 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -27.470 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -277.794427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.794427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.794427 (E_RNA) where: Base-Base interactions energy: -149.582 where: short stacking energy: -83.713 Base-Backbone interact. energy: 0.563 local terms energy: -128.775250 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -21.951 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -163.473110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.473110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.473110 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.343 local terms energy: -96.507605 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -4.290 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -149.208343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.208343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.208343 (E_RNA) where: Base-Base interactions energy: -62.237 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.525 local terms energy: -86.446816 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -1.556 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -145.324606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.324606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.324606 (E_RNA) where: Base-Base interactions energy: -57.687 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.188 local terms energy: -87.449340 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -2.910 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -125.399773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.399773 (E_RNA) where: Base-Base interactions energy: -40.874 where: short stacking energy: -40.722 Base-Backbone interact. energy: 0.338 local terms energy: -84.863998 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 2.160 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -453.946142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.946142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.946142 (E_RNA) where: Base-Base interactions energy: -312.362 where: short stacking energy: -146.915 Base-Backbone interact. energy: 0.240 local terms energy: -141.824912 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -40.848 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: 468 Temperature: 0.950000 Total energy: -423.788062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.788062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.788062 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -125.264 Base-Backbone interact. energy: -1.500 local terms energy: -138.482453 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.649 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -416.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.457268 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.520 local terms energy: -154.687550 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -41.945 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -369.551212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.551212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.551212 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -113.733 Base-Backbone interact. energy: -1.889 local terms energy: -140.984304 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -32.092 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -319.375597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.375597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375597 (E_RNA) where: Base-Base interactions energy: -191.830 where: short stacking energy: -96.518 Base-Backbone interact. energy: -0.888 local terms energy: -126.657569 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -15.158 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: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -270.885055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.885055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.885055 (E_RNA) where: Base-Base interactions energy: -156.496 where: short stacking energy: -72.898 Base-Backbone interact. energy: -1.064 local terms energy: -113.324612 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -12.197 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -182.508187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.508187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.508187 (E_RNA) where: Base-Base interactions energy: -72.740 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.334 local terms energy: -109.434147 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -7.566 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -156.078652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.078652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.078652 (E_RNA) where: Base-Base interactions energy: -54.351 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.279 local terms energy: -101.448184 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -6.088 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: 468 Temperature: 1.300000 Total energy: -137.826127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.826127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.826127 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -42.422 Base-Backbone interact. energy: -0.482 local terms energy: -93.192994 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: 1.027 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -133.321862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.321862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321862 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -37.987 Base-Backbone interact. energy: 1.014 local terms energy: -89.895623 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -3.837 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: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -452.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.945275 (E_RNA) where: Base-Base interactions energy: -298.987 where: short stacking energy: -138.443 Base-Backbone interact. energy: -1.646 local terms energy: -152.311537 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -42.172 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -436.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940501 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -150.010 Base-Backbone interact. energy: 0.536 local terms energy: -146.667281 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -45.735 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -412.614330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.614330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.614330 (E_RNA) where: Base-Base interactions energy: -273.671 where: short stacking energy: -131.368 Base-Backbone interact. energy: -1.176 local terms energy: -137.766751 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -38.157 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: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -361.865836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.865836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.865836 (E_RNA) where: Base-Base interactions energy: -223.487 where: short stacking energy: -123.684 Base-Backbone interact. energy: 0.024 local terms energy: -138.402807 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.656 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -305.132146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.132146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.132146 (E_RNA) where: Base-Base interactions energy: -167.513 where: short stacking energy: -94.304 Base-Backbone interact. energy: -0.079 local terms energy: -137.539747 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -22.893 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -264.866484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.866484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.866484 (E_RNA) where: Base-Base interactions energy: -154.536 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.888 local terms energy: -109.442549 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -15.235 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -145.454622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.454622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.454622 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.239 local terms energy: -92.726465 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -2.616 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -162.932508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.932508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.932508 (E_RNA) where: Base-Base interactions energy: -56.389 where: short stacking energy: -50.594 Base-Backbone interact. energy: -0.169 local terms energy: -106.374515 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -4.270 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -140.154801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.154801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.154801 (E_RNA) where: Base-Base interactions energy: -65.096 where: short stacking energy: -55.669 Base-Backbone interact. energy: 0.584 local terms energy: -75.643062 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: 3.466 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -136.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.874797 (E_RNA) where: Base-Base interactions energy: -61.246 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.172 local terms energy: -75.456084 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 3.515 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -437.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.669404 (E_RNA) where: Base-Base interactions energy: -280.897 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.240 local terms energy: -156.531593 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -41.271 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: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -454.968136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.968136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.968136 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -143.007 Base-Backbone interact. energy: 0.468 local terms energy: -155.666671 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -41.771 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: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -370.742046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.742046 (E_RNA) where: Base-Base interactions energy: -227.559 where: short stacking energy: -102.656 Base-Backbone interact. energy: -1.283 local terms energy: -141.900538 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.245 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -351.259115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.259115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.259115 (E_RNA) where: Base-Base interactions energy: -220.756 where: short stacking energy: -95.597 Base-Backbone interact. energy: 1.213 local terms energy: -131.715355 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -28.703 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -300.731893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.731893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.731893 (E_RNA) where: Base-Base interactions energy: -165.719 where: short stacking energy: -88.858 Base-Backbone interact. energy: -0.421 local terms energy: -134.592012 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -26.075 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: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -293.340198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.340198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.340198 (E_RNA) where: Base-Base interactions energy: -170.040 where: short stacking energy: -76.679 Base-Backbone interact. energy: -1.058 local terms energy: -122.241847 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -22.011 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -159.732715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.732715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.732715 (E_RNA) where: Base-Base interactions energy: -51.497 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.672 local terms energy: -107.564135 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -4.259 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -168.929071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.929071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.929071 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.255 local terms energy: -98.358066 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -0.775 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -143.441179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.441179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.441179 (E_RNA) where: Base-Base interactions energy: -64.289 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.189 local terms energy: -78.963125 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -3.549 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -141.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.691080 (E_RNA) where: Base-Base interactions energy: -51.604 where: short stacking energy: -50.581 Base-Backbone interact. energy: -0.279 local terms energy: -89.807296 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: 1.372 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -436.711353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.711353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.711353 (E_RNA) where: Base-Base interactions energy: -277.536 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.135 local terms energy: -159.040374 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -43.634 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -438.837359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.837359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.837359 (E_RNA) where: Base-Base interactions energy: -277.998 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.681 local terms energy: -160.158169 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -39.643 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -377.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.036403 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -113.086 Base-Backbone interact. energy: -1.553 local terms energy: -143.806314 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -38.509 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -357.872999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.872999 (E_RNA) where: Base-Base interactions energy: -224.378 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.408 local terms energy: -133.086624 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -29.294 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -325.583372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.583372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583372 (E_RNA) where: Base-Base interactions energy: -193.290 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.415 local terms energy: -131.878183 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -27.930 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -275.353196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.353196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.353196 (E_RNA) where: Base-Base interactions energy: -163.816 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.593 local terms energy: -110.943952 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -14.726 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -177.680327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680327 (E_RNA) where: Base-Base interactions energy: -77.432 where: short stacking energy: -59.339 Base-Backbone interact. energy: -1.092 local terms energy: -99.156318 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -10.448 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -157.521973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.521973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.521973 (E_RNA) where: Base-Base interactions energy: -66.719 where: short stacking energy: -49.754 Base-Backbone interact. energy: -0.132 local terms energy: -90.671494 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -9.058 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -134.357892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.357892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.357892 (E_RNA) where: Base-Base interactions energy: -49.710 where: short stacking energy: -43.670 Base-Backbone interact. energy: -2.435 local terms energy: -82.212241 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: 3.849 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -139.834533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.834533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.834533 (E_RNA) where: Base-Base interactions energy: -53.730 where: short stacking energy: -37.303 Base-Backbone interact. energy: 0.942 local terms energy: -87.046740 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: 3.566 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -450.793765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.793765 (E_RNA) where: Base-Base interactions energy: -294.500 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.383 local terms energy: -155.910910 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -38.328 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: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -414.016043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.016043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.016043 (E_RNA) where: Base-Base interactions energy: -260.082 where: short stacking energy: -133.485 Base-Backbone interact. energy: 0.301 local terms energy: -154.235432 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -40.934 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -372.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.865969 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -113.385 Base-Backbone interact. energy: 0.114 local terms energy: -134.072586 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -33.116 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: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -352.376548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.376548 (E_RNA) where: Base-Base interactions energy: -218.508 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.082 local terms energy: -133.786284 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -33.335 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -301.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.066464 (E_RNA) where: Base-Base interactions energy: -180.375 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.373 local terms energy: -120.318305 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -20.379 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -275.463362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.463362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.463362 (E_RNA) where: Base-Base interactions energy: -151.494 where: short stacking energy: -84.843 Base-Backbone interact. energy: -0.798 local terms energy: -123.171289 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -20.008 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -232.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.398731 (E_RNA) where: Base-Base interactions energy: -129.472 where: short stacking energy: -72.676 Base-Backbone interact. energy: 0.713 local terms energy: -103.640101 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -8.915 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -150.071668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.071668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.071668 (E_RNA) where: Base-Base interactions energy: -62.156 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.669 local terms energy: -87.247309 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -9.385 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -138.378568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.378568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.378568 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.301 local terms energy: -84.635424 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -2.423 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -144.655502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.655502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.655502 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -44.569 Base-Backbone interact. energy: -2.234 local terms energy: -97.046491 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -2.327 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -461.544523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.544523 (E_RNA) where: Base-Base interactions energy: -300.422 where: short stacking energy: -146.691 Base-Backbone interact. energy: 0.015 local terms energy: -161.137890 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -40.356 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -408.928203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.928203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.928203 (E_RNA) where: Base-Base interactions energy: -251.758 where: short stacking energy: -127.369 Base-Backbone interact. energy: -1.371 local terms energy: -155.799117 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -35.301 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -387.331968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.331968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.331968 (E_RNA) where: Base-Base interactions energy: -247.768 where: short stacking energy: -132.760 Base-Backbone interact. energy: 0.698 local terms energy: -140.261665 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -35.619 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -364.377057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377057 (E_RNA) where: Base-Base interactions energy: -234.176 where: short stacking energy: -117.903 Base-Backbone interact. energy: -1.560 local terms energy: -128.640758 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -37.810 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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -311.102368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.102368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.102368 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -94.864 Base-Backbone interact. energy: 0.252 local terms energy: -117.947635 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -27.636 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: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -280.133215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.133215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.133215 (E_RNA) where: Base-Base interactions energy: -151.887 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.533 local terms energy: -127.713401 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -20.676 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -247.780256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.780256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.780256 (E_RNA) where: Base-Base interactions energy: -140.449 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.316 local terms energy: -107.015691 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -17.716 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -163.762148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.762148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.762148 (E_RNA) where: Base-Base interactions energy: -67.567 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.133 local terms energy: -96.062134 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -3.877 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: 473 Temperature: 1.300000 Total energy: -135.972487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.972487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.972487 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.668 local terms energy: -95.145627 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -0.401 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -143.938874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.938874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.938874 (E_RNA) where: Base-Base interactions energy: -54.524 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.920 local terms energy: -88.494672 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -0.449 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -440.137562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.137562 (E_RNA) where: Base-Base interactions energy: -284.244 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.529 local terms energy: -155.363742 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.422 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -439.255836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.255836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.255836 (E_RNA) where: Base-Base interactions energy: -280.170 where: short stacking energy: -139.750 Base-Backbone interact. energy: -1.055 local terms energy: -158.030596 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -40.411 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -382.702858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.702858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.702858 (E_RNA) where: Base-Base interactions energy: -236.559 where: short stacking energy: -119.704 Base-Backbone interact. energy: -1.486 local terms energy: -144.657275 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.065 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -365.143141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.143141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.143141 (E_RNA) where: Base-Base interactions energy: -225.791 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.260 local terms energy: -139.091768 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -29.679 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -335.409479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.409479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.409479 (E_RNA) where: Base-Base interactions energy: -220.832 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.417 local terms energy: -114.160612 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -28.322 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -275.075740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075740 (E_RNA) where: Base-Base interactions energy: -163.333 where: short stacking energy: -85.485 Base-Backbone interact. energy: 0.072 local terms energy: -111.814916 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -13.363 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -249.413409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.413409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.413409 (E_RNA) where: Base-Base interactions energy: -142.148 where: short stacking energy: -76.879 Base-Backbone interact. energy: -0.177 local terms energy: -107.088583 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -17.243 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -145.985567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.985567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.985567 (E_RNA) where: Base-Base interactions energy: -61.615 where: short stacking energy: -56.391 Base-Backbone interact. energy: -1.231 local terms energy: -83.139879 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -1.257 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: 474 Temperature: 1.300000 Total energy: -147.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.368968 (E_RNA) where: Base-Base interactions energy: -65.404 where: short stacking energy: -45.792 Base-Backbone interact. energy: -0.291 local terms energy: -81.673998 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: 2.774 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -145.972114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.972114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.972114 (E_RNA) where: Base-Base interactions energy: -60.703 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.250 local terms energy: -85.018578 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: 1.028 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -431.802258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.802258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.802258 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.193 local terms energy: -161.081970 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.320 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -433.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.007913 (E_RNA) where: Base-Base interactions energy: -287.311 where: short stacking energy: -132.541 Base-Backbone interact. energy: -2.762 local terms energy: -142.935056 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.505 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: 475 Temperature: 1.000000 Total energy: -372.153406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.153406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.153406 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.332 local terms energy: -138.872859 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -38.410 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -337.265311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.265311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.265311 (E_RNA) where: Base-Base interactions energy: -201.354 where: short stacking energy: -117.260 Base-Backbone interact. energy: 0.024 local terms energy: -135.934907 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -32.324 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -333.401058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.401058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.401058 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -105.130 Base-Backbone interact. energy: -0.083 local terms energy: -130.276855 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -29.737 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -267.604221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.604221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.604221 (E_RNA) where: Base-Base interactions energy: -154.718 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.371 local terms energy: -112.515824 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -20.596 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -258.761657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.761657 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -78.007 Base-Backbone interact. energy: -1.357 local terms energy: -106.903110 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -15.720 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -140.672519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.672519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.672519 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.123 local terms energy: -98.732088 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -2.814 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -142.824454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.824454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.824454 (E_RNA) where: Base-Base interactions energy: -51.955 where: short stacking energy: -42.672 Base-Backbone interact. energy: -0.409 local terms energy: -90.460352 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: 0.091 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -133.256975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.256975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.256975 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -42.818 Base-Backbone interact. energy: -1.114 local terms energy: -84.790184 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: 5.556 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -470.120256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.120256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.120256 (E_RNA) where: Base-Base interactions energy: -314.338 where: short stacking energy: -152.051 Base-Backbone interact. energy: 0.163 local terms energy: -155.945315 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -45.062 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: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -439.496396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.496396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.496396 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.103 local terms energy: -163.625047 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.725 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: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -368.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562236 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.400 local terms energy: -138.529018 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.003 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -354.109377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.109377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109377 (E_RNA) where: Base-Base interactions energy: -217.307 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.508 local terms energy: -136.294441 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -35.400 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: 476 Temperature: 1.100000 Total energy: -354.548618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.548618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.548618 (E_RNA) where: Base-Base interactions energy: -225.227 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.071 local terms energy: -129.250445 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -29.868 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -271.007093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.007093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.007093 (E_RNA) where: Base-Base interactions energy: -148.632 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.241 local terms energy: -122.134009 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -15.416 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -274.152658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.152658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.152658 (E_RNA) where: Base-Base interactions energy: -166.721 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.015 local terms energy: -107.416546 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -14.360 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: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -145.847633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.847633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.847633 (E_RNA) where: Base-Base interactions energy: -50.484 where: short stacking energy: -50.892 Base-Backbone interact. energy: 0.917 local terms energy: -96.280248 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -2.597 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -164.211070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.211070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.211070 (E_RNA) where: Base-Base interactions energy: -76.084 where: short stacking energy: -67.784 Base-Backbone interact. energy: 0.069 local terms energy: -88.195453 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -9.786 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -132.908493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.908493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.908493 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -41.808 Base-Backbone interact. energy: 2.389 local terms energy: -90.627885 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -3.389 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -455.330463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.330463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330463 (E_RNA) where: Base-Base interactions energy: -298.338 where: short stacking energy: -155.627 Base-Backbone interact. energy: -2.347 local terms energy: -154.645557 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.708 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -429.203202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.203202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.203202 (E_RNA) where: Base-Base interactions energy: -274.585 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.166 local terms energy: -154.451826 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -42.566 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -364.613011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.613011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.613011 (E_RNA) where: Base-Base interactions energy: -227.640 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.875 local terms energy: -136.097053 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.432 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -350.328319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.328319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.328319 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.596 local terms energy: -119.219023 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -28.287 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: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -331.863675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.863675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.863675 (E_RNA) where: Base-Base interactions energy: -198.637 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.097 local terms energy: -133.129709 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -25.872 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -286.566957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.566957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566957 (E_RNA) where: Base-Base interactions energy: -168.764 where: short stacking energy: -94.918 Base-Backbone interact. energy: 0.292 local terms energy: -118.094720 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -16.365 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -237.029789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.029789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.029789 (E_RNA) where: Base-Base interactions energy: -133.599 where: short stacking energy: -71.589 Base-Backbone interact. energy: -2.116 local terms energy: -101.314913 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -4.872 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: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -147.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.002770 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -38.700 Base-Backbone interact. energy: 0.427 local terms energy: -98.117143 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -1.551 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: 477 Temperature: 1.300000 Total energy: -151.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.459464 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -39.189 Base-Backbone interact. energy: -0.523 local terms energy: -95.601744 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -13.553 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -126.014651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.014651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.014651 (E_RNA) where: Base-Base interactions energy: -51.239 where: short stacking energy: -37.548 Base-Backbone interact. energy: 0.251 local terms energy: -75.026912 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 3.422 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: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -451.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.871174 (E_RNA) where: Base-Base interactions energy: -302.971 where: short stacking energy: -145.772 Base-Backbone interact. energy: -1.918 local terms energy: -146.982272 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -40.535 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: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -449.251621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.251621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251621 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -163.970 Base-Backbone interact. energy: 0.223 local terms energy: -159.480840 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -48.230 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -359.460540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460540 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.582 local terms energy: -147.809481 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -31.639 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -364.681876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.681876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.681876 (E_RNA) where: Base-Base interactions energy: -233.083 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.163 local terms energy: -131.436312 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -32.132 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -287.954072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.954072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.954072 (E_RNA) where: Base-Base interactions energy: -172.942 where: short stacking energy: -83.978 Base-Backbone interact. energy: 0.508 local terms energy: -115.520347 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -18.268 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -327.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199354 (E_RNA) where: Base-Base interactions energy: -191.233 where: short stacking energy: -100.435 Base-Backbone interact. energy: 0.023 local terms energy: -135.989217 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -29.310 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -272.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.603073 (E_RNA) where: Base-Base interactions energy: -157.977 where: short stacking energy: -78.777 Base-Backbone interact. energy: -1.240 local terms energy: -113.385279 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -21.272 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -162.961307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.961307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.961307 (E_RNA) where: Base-Base interactions energy: -81.148 where: short stacking energy: -61.862 Base-Backbone interact. energy: 4.739 local terms energy: -86.552194 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: 1.691 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -132.945630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.945630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945630 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.990 local terms energy: -90.269812 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -1.909 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -134.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.202628 (E_RNA) where: Base-Base interactions energy: -48.559 where: short stacking energy: -43.341 Base-Backbone interact. energy: 5.358 local terms energy: -91.001654 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -1.583 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: 479 Temperature: 0.900000 Total energy: -459.372234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.372234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.372234 (E_RNA) where: Base-Base interactions energy: -316.271 where: short stacking energy: -138.524 Base-Backbone interact. energy: -1.394 local terms energy: -141.707669 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -432.769018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.769018 (E_RNA) where: Base-Base interactions energy: -278.252 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.039 local terms energy: -154.478938 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -44.683 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -362.365492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.365492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365492 (E_RNA) where: Base-Base interactions energy: -230.278 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.627 local terms energy: -131.461104 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -34.092 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: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -366.378353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.378353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378353 (E_RNA) where: Base-Base interactions energy: -222.668 where: short stacking energy: -118.132 Base-Backbone interact. energy: -1.756 local terms energy: -141.954993 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -34.497 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -293.037444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.037444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.037444 (E_RNA) where: Base-Base interactions energy: -172.393 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.352 local terms energy: -120.292852 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -24.409 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -321.237611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.237611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.237611 (E_RNA) where: Base-Base interactions energy: -193.663 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.721 local terms energy: -126.854331 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -27.411 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -269.471988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.471988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.471988 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.554 local terms energy: -108.534721 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -22.171 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -149.823542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.823542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.823542 (E_RNA) where: Base-Base interactions energy: -58.636 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.105 local terms energy: -91.082752 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -9.037 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -156.542130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.542130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.542130 (E_RNA) where: Base-Base interactions energy: -81.711 where: short stacking energy: -44.047 Base-Backbone interact. energy: -1.036 local terms energy: -73.794700 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: 4.840 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: 479 Temperature: 1.350000 Total energy: -130.875515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.875515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.875515 (E_RNA) where: Base-Base interactions energy: -49.763 where: short stacking energy: -43.768 Base-Backbone interact. energy: -0.504 local terms energy: -80.607587 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: 1.292 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -463.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688886 (E_RNA) where: Base-Base interactions energy: -305.275 where: short stacking energy: -147.905 Base-Backbone interact. energy: -2.570 local terms energy: -155.843899 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -42.281 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -426.004926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.004926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.004926 (E_RNA) where: Base-Base interactions energy: -269.695 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.029 local terms energy: -156.280417 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.510 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -385.271610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271610 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.031 local terms energy: -148.147861 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.937 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -379.496386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.496386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.496386 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -115.537 Base-Backbone interact. energy: 0.507 local terms energy: -145.923133 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -35.612 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: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -289.486309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.486309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486309 (E_RNA) where: Base-Base interactions energy: -174.486 where: short stacking energy: -95.839 Base-Backbone interact. energy: 2.036 local terms energy: -117.036073 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -11.563 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -255.160350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.160350 (E_RNA) where: Base-Base interactions energy: -138.740 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.187 local terms energy: -116.233795 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -15.180 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -268.842753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.842753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.842753 (E_RNA) where: Base-Base interactions energy: -154.238 where: short stacking energy: -85.544 Base-Backbone interact. energy: -0.293 local terms energy: -114.312362 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -15.031 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: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -151.786181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.786181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.786181 (E_RNA) where: Base-Base interactions energy: -55.737 where: short stacking energy: -49.778 Base-Backbone interact. energy: -0.578 local terms energy: -95.471929 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: 2.862 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -154.574786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.574786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.574786 (E_RNA) where: Base-Base interactions energy: -64.847 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.176 local terms energy: -89.551923 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -2.101 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -147.998225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.998225 (E_RNA) where: Base-Base interactions energy: -66.225 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.186 local terms energy: -81.587220 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: 0.187 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -449.057648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.057648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057648 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -128.523 Base-Backbone interact. energy: -1.790 local terms energy: -153.454064 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -38.801 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -426.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.755070 (E_RNA) where: Base-Base interactions energy: -275.845 where: short stacking energy: -135.883 Base-Backbone interact. energy: -1.188 local terms energy: -149.722813 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -43.626 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -370.795174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.795174 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.541 local terms energy: -137.710158 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.314 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -374.908284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.908284 (E_RNA) where: Base-Base interactions energy: -236.582 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.814 local terms energy: -137.512227 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -31.699 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -297.688659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688659 (E_RNA) where: Base-Base interactions energy: -160.642 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.100 local terms energy: -136.947200 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -30.478 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: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -276.447425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.447425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.447425 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -81.874 Base-Backbone interact. energy: 0.372 local terms energy: -111.684780 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -12.975 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -260.953962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.953962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.953962 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.378 local terms energy: -116.531992 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -16.975 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -158.026245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.026245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.026245 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -54.670 Base-Backbone interact. energy: -0.828 local terms energy: -99.921178 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -3.518 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -144.671980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.671980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.671980 (E_RNA) where: Base-Base interactions energy: -59.752 where: short stacking energy: -49.874 Base-Backbone interact. energy: -0.398 local terms energy: -84.522086 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -4.630 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -127.597988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.597988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.597988 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -43.319 Base-Backbone interact. energy: -1.551 local terms energy: -77.192061 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: 2.634 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -440.025389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.025389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.025389 (E_RNA) where: Base-Base interactions energy: -287.884 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.018 local terms energy: -152.123756 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.906 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -447.472990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.472990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.472990 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -133.259 Base-Backbone interact. energy: 4.434 local terms energy: -161.138348 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -41.441 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -375.264718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.264718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.264718 (E_RNA) where: Base-Base interactions energy: -224.524 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.300 local terms energy: -150.440774 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -33.165 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: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -359.694297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.694297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.694297 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -109.206 Base-Backbone interact. energy: -0.225 local terms energy: -138.535393 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -36.028 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: 482 Temperature: 1.100000 Total energy: -274.160106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.160106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.160106 (E_RNA) where: Base-Base interactions energy: -146.484 where: short stacking energy: -82.672 Base-Backbone interact. energy: -1.718 local terms energy: -125.957417 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.920 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -312.956733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.956733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.956733 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.271 local terms energy: -125.214958 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -27.009 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: 482 Temperature: 1.200000 Total energy: -257.279451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.279451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.279451 (E_RNA) where: Base-Base interactions energy: -146.294 where: short stacking energy: -72.153 Base-Backbone interact. energy: 0.441 local terms energy: -111.427308 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.296 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -153.745791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.745791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.745791 (E_RNA) where: Base-Base interactions energy: -66.211 where: short stacking energy: -56.252 Base-Backbone interact. energy: -1.100 local terms energy: -86.435182 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: 2.327 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: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -139.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.950033 (E_RNA) where: Base-Base interactions energy: -51.619 where: short stacking energy: -46.056 Base-Backbone interact. energy: -1.315 local terms energy: -87.016317 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: 0.066 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: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -151.014001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.014001 (E_RNA) where: Base-Base interactions energy: -58.222 where: short stacking energy: -42.675 Base-Backbone interact. energy: -2.979 local terms energy: -89.812371 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -1.139 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -435.676659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.676659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.676659 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.017 local terms energy: -162.342076 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -44.686 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -384.787864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.787864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787864 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.432 local terms energy: -146.901423 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -33.857 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -453.292546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.292546 (E_RNA) where: Base-Base interactions energy: -305.024 where: short stacking energy: -141.297 Base-Backbone interact. energy: 0.718 local terms energy: -148.986647 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -37.635 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -370.637750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.637750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637750 (E_RNA) where: Base-Base interactions energy: -230.963 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.141 local terms energy: -139.533655 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -38.556 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: 483 Temperature: 1.100000 Total energy: -273.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.044448 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.664 local terms energy: -126.842919 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -15.519 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -277.339042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.339042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.339042 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.050 local terms energy: -130.071810 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -24.733 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: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -262.815650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.815650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815650 (E_RNA) where: Base-Base interactions energy: -133.377 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.549 local terms energy: -128.889149 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -17.228 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -179.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803404 (E_RNA) where: Base-Base interactions energy: -75.489 where: short stacking energy: -52.238 Base-Backbone interact. energy: 2.538 local terms energy: -106.852408 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -3.295 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: 483 Temperature: 1.300000 Total energy: -160.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.117959 (E_RNA) where: Base-Base interactions energy: -66.739 where: short stacking energy: -51.644 Base-Backbone interact. energy: 1.781 local terms energy: -95.160368 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: 0.055 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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -142.188635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.188635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.188635 (E_RNA) where: Base-Base interactions energy: -60.426 where: short stacking energy: -53.426 Base-Backbone interact. energy: 3.616 local terms energy: -85.378369 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 3.213 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -444.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.268060 (E_RNA) where: Base-Base interactions energy: -287.741 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.156 local terms energy: -156.371144 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -42.987 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -381.217753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217753 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.071 local terms energy: -130.933516 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -34.402 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: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -436.093346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.093346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.093346 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -135.234 Base-Backbone interact. energy: -2.151 local terms energy: -150.256291 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -40.950 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -368.049990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.049990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.049990 (E_RNA) where: Base-Base interactions energy: -242.170 where: short stacking energy: -118.145 Base-Backbone interact. energy: 1.121 local terms energy: -127.000641 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -37.639 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -309.334442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.334442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.334442 (E_RNA) where: Base-Base interactions energy: -176.038 where: short stacking energy: -97.545 Base-Backbone interact. energy: -2.605 local terms energy: -130.690929 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.073 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -251.612778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.612778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.612778 (E_RNA) where: Base-Base interactions energy: -144.543 where: short stacking energy: -75.358 Base-Backbone interact. energy: 0.100 local terms energy: -107.170063 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -17.113 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -260.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.581046 (E_RNA) where: Base-Base interactions energy: -158.742 where: short stacking energy: -87.797 Base-Backbone interact. energy: 0.942 local terms energy: -102.781098 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -16.457 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -181.889481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.889481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.889481 (E_RNA) where: Base-Base interactions energy: -91.338 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.455 local terms energy: -90.096579 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.222 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -149.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.564372 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -43.359 Base-Backbone interact. energy: 1.826 local terms energy: -87.481555 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -4.890 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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -149.128667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.128667 (E_RNA) where: Base-Base interactions energy: -54.094 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.572 local terms energy: -94.463294 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -5.646 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -437.835328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.835328 (E_RNA) where: Base-Base interactions energy: -297.700 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.895 local terms energy: -139.240456 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -45.311 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -453.352413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.352413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352413 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.205 local terms energy: -151.648079 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -17.742 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: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -372.731426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.731426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731426 (E_RNA) where: Base-Base interactions energy: -222.935 where: short stacking energy: -120.614 Base-Backbone interact. energy: -0.676 local terms energy: -149.120670 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -34.111 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -353.670499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.670499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.670499 (E_RNA) where: Base-Base interactions energy: -224.643 where: short stacking energy: -100.785 Base-Backbone interact. energy: -0.813 local terms energy: -128.214709 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -25.319 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -315.775385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.775385 (E_RNA) where: Base-Base interactions energy: -191.537 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.831 local terms energy: -123.407445 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -28.980 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: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -281.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.422316 (E_RNA) where: Base-Base interactions energy: -163.829 where: short stacking energy: -74.745 Base-Backbone interact. energy: 0.050 local terms energy: -117.642884 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -16.614 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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -259.545632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.545632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.545632 (E_RNA) where: Base-Base interactions energy: -140.864 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.389 local terms energy: -118.291986 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -18.306 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -166.008112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.008112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.008112 (E_RNA) where: Base-Base interactions energy: -85.424 where: short stacking energy: -45.650 Base-Backbone interact. energy: -1.762 local terms energy: -78.821470 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: 2.410 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -151.394818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.394818 (E_RNA) where: Base-Base interactions energy: -56.604 where: short stacking energy: -50.298 Base-Backbone interact. energy: 0.267 local terms energy: -95.058114 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -9.016 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: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -134.833035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.833035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.833035 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.000 local terms energy: -81.313321 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -1.457 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -465.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.910262 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.141 local terms energy: -149.369012 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -41.688 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: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -425.998796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.998796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.998796 (E_RNA) where: Base-Base interactions energy: -269.407 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.938 local terms energy: -155.653858 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -42.187 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -373.096692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.096692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096692 (E_RNA) where: Base-Base interactions energy: -224.713 where: short stacking energy: -123.041 Base-Backbone interact. energy: 0.757 local terms energy: -149.140876 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -39.579 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -338.456158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.456158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.456158 (E_RNA) where: Base-Base interactions energy: -210.069 where: short stacking energy: -113.632 Base-Backbone interact. energy: 1.329 local terms energy: -129.716617 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -21.013 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -329.966440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.966440 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.455 local terms energy: -130.859936 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -29.996 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: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -292.170238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.170238 (E_RNA) where: Base-Base interactions energy: -174.827 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.584 local terms energy: -116.759409 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -15.604 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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -253.180607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.180607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.180607 (E_RNA) where: Base-Base interactions energy: -142.757 where: short stacking energy: -76.785 Base-Backbone interact. energy: 0.606 local terms energy: -111.029070 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -8.670 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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -209.457919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.457919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.457919 (E_RNA) where: Base-Base interactions energy: -108.792 where: short stacking energy: -66.439 Base-Backbone interact. energy: 0.630 local terms energy: -101.295456 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -11.423 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -146.738948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.738948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.738948 (E_RNA) where: Base-Base interactions energy: -51.724 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.311 local terms energy: -94.704463 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -0.115 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -143.311391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.311391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.311391 (E_RNA) where: Base-Base interactions energy: -65.272 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.335 local terms energy: -77.704368 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -2.791 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -450.450969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.450969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.450969 (E_RNA) where: Base-Base interactions energy: -297.021 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.545 local terms energy: -152.884124 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -40.158 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: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -419.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.277484 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -127.831 Base-Backbone interact. energy: -1.291 local terms energy: -146.873079 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -36.203 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -388.320371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.320371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.320371 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.084 local terms energy: -147.918790 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -40.228 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: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -353.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.676085 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -104.214 Base-Backbone interact. energy: -0.235 local terms energy: -130.779705 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -32.946 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -307.193574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.193574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.193574 (E_RNA) where: Base-Base interactions energy: -178.672 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.627 local terms energy: -127.894507 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -21.705 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: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -255.180698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180698 (E_RNA) where: Base-Base interactions energy: -143.656 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.498 local terms energy: -111.026867 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -15.896 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: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -259.610405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.610405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.610405 (E_RNA) where: Base-Base interactions energy: -160.383 where: short stacking energy: -86.326 Base-Backbone interact. energy: 1.488 local terms energy: -100.714941 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.220 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -168.014644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.014644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.014644 (E_RNA) where: Base-Base interactions energy: -61.483 where: short stacking energy: -61.483 Base-Backbone interact. energy: -0.079 local terms energy: -106.452577 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -15.465 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -213.637446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.637446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.637446 (E_RNA) where: Base-Base interactions energy: -115.062 where: short stacking energy: -67.662 Base-Backbone interact. energy: -1.074 local terms energy: -97.501244 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -7.191 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -122.719875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719875 (E_RNA) where: Base-Base interactions energy: -37.713 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.654 local terms energy: -84.353458 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: 0.858 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -455.489682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.489682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.489682 (E_RNA) where: Base-Base interactions energy: -301.876 where: short stacking energy: -136.119 Base-Backbone interact. energy: -2.046 local terms energy: -151.567187 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.234 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -417.373503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.373503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.373503 (E_RNA) where: Base-Base interactions energy: -267.615 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.530 local terms energy: -149.228582 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -38.952 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: 488 Temperature: 1.000000 Total energy: -379.925321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.925321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.925321 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -123.541 Base-Backbone interact. energy: -1.395 local terms energy: -145.405401 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -34.537 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: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -350.433551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.433551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.433551 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.366 local terms energy: -124.574296 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -27.621 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -327.621753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.621753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.621753 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -106.284 Base-Backbone interact. energy: -0.171 local terms energy: -133.778778 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -33.436 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: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -255.777550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.777550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.777550 (E_RNA) where: Base-Base interactions energy: -144.933 where: short stacking energy: -83.803 Base-Backbone interact. energy: 1.273 local terms energy: -112.116818 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -15.483 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -252.580838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.580838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.580838 (E_RNA) where: Base-Base interactions energy: -144.560 where: short stacking energy: -85.739 Base-Backbone interact. energy: 0.593 local terms energy: -108.614181 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -15.810 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -187.840866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.840866 (E_RNA) where: Base-Base interactions energy: -89.694 where: short stacking energy: -46.630 Base-Backbone interact. energy: -1.161 local terms energy: -96.985810 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -5.454 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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -192.552629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.552629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.552629 (E_RNA) where: Base-Base interactions energy: -87.182 where: short stacking energy: -51.830 Base-Backbone interact. energy: 2.469 local terms energy: -107.839955 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -5.995 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -137.570034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.570034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570034 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -36.707 Base-Backbone interact. energy: 1.547 local terms energy: -94.521473 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -2.493 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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -454.683091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.683091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.683091 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -140.993 Base-Backbone interact. energy: -3.044 local terms energy: -151.546594 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -40.733 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -431.475254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.475254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.475254 (E_RNA) where: Base-Base interactions energy: -286.259 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.257 local terms energy: -144.959859 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -41.975 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -396.674860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.674860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.674860 (E_RNA) where: Base-Base interactions energy: -255.105 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.662 local terms energy: -140.907955 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -34.978 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: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -341.508908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.508908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.508908 (E_RNA) where: Base-Base interactions energy: -221.664 where: short stacking energy: -104.156 Base-Backbone interact. energy: 1.512 local terms energy: -121.357257 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -29.317 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -303.662684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.662684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.662684 (E_RNA) where: Base-Base interactions energy: -177.360 where: short stacking energy: -92.653 Base-Backbone interact. energy: -1.727 local terms energy: -124.575622 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -23.445 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -275.538893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.538893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.538893 (E_RNA) where: Base-Base interactions energy: -160.170 where: short stacking energy: -87.826 Base-Backbone interact. energy: -1.196 local terms energy: -114.172829 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -24.004 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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -244.537349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.537349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.537349 (E_RNA) where: Base-Base interactions energy: -143.261 where: short stacking energy: -78.625 Base-Backbone interact. energy: 0.971 local terms energy: -102.247363 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -17.465 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: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -244.320762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.320762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.320762 (E_RNA) where: Base-Base interactions energy: -124.589 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.611 local terms energy: -119.120213 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -10.687 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -172.226524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.226524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.226524 (E_RNA) where: Base-Base interactions energy: -92.546 where: short stacking energy: -42.174 Base-Backbone interact. energy: 0.121 local terms energy: -79.801342 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: 0.692 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: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -148.969149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.969149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.969149 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.496 local terms energy: -78.102403 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -1.298 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -447.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.141093 (E_RNA) where: Base-Base interactions energy: -296.315 where: short stacking energy: -135.137 Base-Backbone interact. energy: 0.246 local terms energy: -151.072937 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -42.899 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: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -416.842860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.842860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.842860 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.446 local terms energy: -151.874454 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -42.082 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: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -411.957525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.957525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.957525 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.875 local terms energy: -155.909478 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.695 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -349.231779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.231779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.231779 (E_RNA) where: Base-Base interactions energy: -210.738 where: short stacking energy: -103.577 Base-Backbone interact. energy: -1.177 local terms energy: -137.316479 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -27.948 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -290.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.731803 (E_RNA) where: Base-Base interactions energy: -175.491 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.885 local terms energy: -114.356050 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -17.040 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -280.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.416989 (E_RNA) where: Base-Base interactions energy: -163.393 where: short stacking energy: -78.809 Base-Backbone interact. energy: -1.669 local terms energy: -115.354198 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -14.409 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -161.315396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.315396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.315396 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.224 local terms energy: -106.798172 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -8.589 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -242.445021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.445021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.445021 (E_RNA) where: Base-Base interactions energy: -134.367 where: short stacking energy: -72.491 Base-Backbone interact. energy: 0.805 local terms energy: -108.882749 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -15.700 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -150.242583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.242583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.242583 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.455 local terms energy: -99.672971 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -5.062 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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -135.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.361503 (E_RNA) where: Base-Base interactions energy: -49.494 where: short stacking energy: -41.416 Base-Backbone interact. energy: 0.517 local terms energy: -86.384789 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -6.209 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -463.733485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.733485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.733485 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -151.018 Base-Backbone interact. energy: 4.915 local terms energy: -147.391304 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -42.898 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -412.340297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.340297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.340297 (E_RNA) where: Base-Base interactions energy: -263.026 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.597 local terms energy: -148.717408 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -39.023 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: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -416.365178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.365178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.365178 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.866 local terms energy: -153.696726 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -36.687 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -367.776032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.776032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.776032 (E_RNA) where: Base-Base interactions energy: -234.063 where: short stacking energy: -111.054 Base-Backbone interact. energy: 1.512 local terms energy: -135.225130 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -23.704 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -321.688700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.688700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.688700 (E_RNA) where: Base-Base interactions energy: -190.832 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.329 local terms energy: -130.528022 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -30.058 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: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -283.134937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.134937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.134937 (E_RNA) where: Base-Base interactions energy: -171.620 where: short stacking energy: -88.563 Base-Backbone interact. energy: 0.246 local terms energy: -111.761715 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -16.402 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: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -156.088618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.088618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.088618 (E_RNA) where: Base-Base interactions energy: -62.674 where: short stacking energy: -61.216 Base-Backbone interact. energy: -0.453 local terms energy: -92.961597 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -8.837 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -254.402006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402006 (E_RNA) where: Base-Base interactions energy: -135.946 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.580 local terms energy: -117.876559 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -10.265 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -143.105663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.105663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.105663 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -47.245 Base-Backbone interact. energy: -0.231 local terms energy: -94.929280 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -3.340 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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -144.687121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.687121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.687121 (E_RNA) where: Base-Base interactions energy: -57.338 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.566 local terms energy: -86.782614 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -4.440 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -471.602425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.602425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.602425 (E_RNA) where: Base-Base interactions energy: -316.202 where: short stacking energy: -137.867 Base-Backbone interact. energy: -1.315 local terms energy: -154.084646 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.265 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -425.603146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.603146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.603146 (E_RNA) where: Base-Base interactions energy: -269.596 where: short stacking energy: -129.426 Base-Backbone interact. energy: -1.019 local terms energy: -154.988333 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -41.177 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -395.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.973760 (E_RNA) where: Base-Base interactions energy: -249.437 where: short stacking energy: -119.997 Base-Backbone interact. energy: -1.884 local terms energy: -144.652329 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -36.982 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: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -351.512558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.512558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.512558 (E_RNA) where: Base-Base interactions energy: -217.907 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.024 local terms energy: -133.582378 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -30.261 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: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -298.270544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.270544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.270544 (E_RNA) where: Base-Base interactions energy: -164.119 where: short stacking energy: -87.379 Base-Backbone interact. energy: -1.328 local terms energy: -132.823551 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -23.241 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: 492 Temperature: 1.150000 Total energy: -290.723623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.723623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.723623 (E_RNA) where: Base-Base interactions energy: -186.239 where: short stacking energy: -98.670 Base-Backbone interact. energy: -1.502 local terms energy: -102.982627 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -28.405 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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -258.334882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.334882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.334882 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.328 local terms energy: -106.630236 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -19.582 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -154.188319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.188319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.188319 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -60.958 Base-Backbone interact. energy: 0.358 local terms energy: -88.204463 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -5.735 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -139.879360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.879360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.879360 (E_RNA) where: Base-Base interactions energy: -57.647 where: short stacking energy: -46.409 Base-Backbone interact. energy: -0.608 local terms energy: -81.624520 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: 0.943 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -138.051134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.051134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.051134 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.283 local terms energy: -97.638916 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -7.178 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -467.904204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.904204 (E_RNA) where: Base-Base interactions energy: -313.233 where: short stacking energy: -147.007 Base-Backbone interact. energy: -1.162 local terms energy: -153.510090 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -45.233 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: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -426.497979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.497979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.497979 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -134.657 Base-Backbone interact. energy: -1.100 local terms energy: -157.010434 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -40.504 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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -423.141742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.141742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.141742 (E_RNA) where: Base-Base interactions energy: -268.684 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.109 local terms energy: -154.348413 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.686 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -342.886882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.886882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.886882 (E_RNA) where: Base-Base interactions energy: -225.095 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.620 local terms energy: -117.171332 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -18.707 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: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -318.147771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.147771 (E_RNA) where: Base-Base interactions energy: -198.396 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.687 local terms energy: -119.064232 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -23.278 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: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -311.528720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.528720 (E_RNA) where: Base-Base interactions energy: -192.135 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.899 local terms energy: -118.494769 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.691 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -266.155623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.155623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.155623 (E_RNA) where: Base-Base interactions energy: -152.583 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.138 local terms energy: -113.434816 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -19.575 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -134.964427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.964427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.964427 (E_RNA) where: Base-Base interactions energy: -50.218 where: short stacking energy: -33.617 Base-Backbone interact. energy: -0.263 local terms energy: -84.483007 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: 5.403 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -149.326207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.326207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.326207 (E_RNA) where: Base-Base interactions energy: -61.283 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.220 local terms energy: -87.823830 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -6.582 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -128.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831614 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -32.121 Base-Backbone interact. energy: 0.218 local terms energy: -93.189418 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -10.078 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: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -464.176698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.176698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.176698 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.959 local terms energy: -160.804253 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -44.738 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -420.306818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.306818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.306818 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.712 local terms energy: -155.704376 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -37.824 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -413.214376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.214376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.214376 (E_RNA) where: Base-Base interactions energy: -257.689 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.973 local terms energy: -154.552180 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -43.107 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: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -360.653198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.653198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.653198 (E_RNA) where: Base-Base interactions energy: -221.776 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.094 local terms energy: -138.782674 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -32.421 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -307.443734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.443734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443734 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.314 local terms energy: -121.174902 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -25.002 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -296.567879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.567879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.567879 (E_RNA) where: Base-Base interactions energy: -173.544 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.947 local terms energy: -122.077348 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -22.947 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: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -245.526816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.526816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.526816 (E_RNA) where: Base-Base interactions energy: -142.578 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.757 local terms energy: -102.191637 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -11.357 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -177.013588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.013588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.013588 (E_RNA) where: Base-Base interactions energy: -72.717 where: short stacking energy: -63.990 Base-Backbone interact. energy: -1.458 local terms energy: -102.838338 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -15.216 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -144.764567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.764567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.764567 (E_RNA) where: Base-Base interactions energy: -40.129 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.469 local terms energy: -104.167361 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -19.723 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: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -132.894416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.894416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.894416 (E_RNA) where: Base-Base interactions energy: -53.105 where: short stacking energy: -41.301 Base-Backbone interact. energy: -0.497 local terms energy: -79.292066 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -3.305 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -476.178133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.178133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.178133 (E_RNA) where: Base-Base interactions energy: -316.230 where: short stacking energy: -134.410 Base-Backbone interact. energy: -2.607 local terms energy: -157.340313 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -46.293 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: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -412.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.469126 (E_RNA) where: Base-Base interactions energy: -261.148 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.552 local terms energy: -150.769486 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -43.776 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -418.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.028453 (E_RNA) where: Base-Base interactions energy: -269.008 where: short stacking energy: -128.118 Base-Backbone interact. energy: 0.196 local terms energy: -149.216218 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.310 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -361.670032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.670032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670032 (E_RNA) where: Base-Base interactions energy: -228.285 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.274 local terms energy: -133.110823 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.815 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: 495 Temperature: 1.100000 Total energy: -354.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.655458 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -116.080 Base-Backbone interact. energy: 1.921 local terms energy: -128.289576 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -25.156 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -296.917788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.917788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.917788 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -81.907 Base-Backbone interact. energy: -1.023 local terms energy: -116.696157 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -17.171 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: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -262.366759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366759 (E_RNA) where: Base-Base interactions energy: -149.620 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.243 local terms energy: -112.503063 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -19.906 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: 495 Temperature: 1.250000 Total energy: -160.322617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.322617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.322617 (E_RNA) where: Base-Base interactions energy: -70.328 where: short stacking energy: -39.369 Base-Backbone interact. energy: -0.319 local terms energy: -89.675459 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: 9.812 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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -152.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.475479 (E_RNA) where: Base-Base interactions energy: -51.863 where: short stacking energy: -49.590 Base-Backbone interact. energy: -0.126 local terms energy: -100.486719 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -9.155 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: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -149.222301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.222301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.222301 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.543 local terms energy: -79.104486 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: 6.288 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: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -467.168085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.168085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.168085 (E_RNA) where: Base-Base interactions energy: -316.218 where: short stacking energy: -141.429 Base-Backbone interact. energy: -2.046 local terms energy: -148.904090 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.838 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -410.285528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.285528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.285528 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -140.457 Base-Backbone interact. energy: -1.451 local terms energy: -150.841735 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -39.146 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: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -377.901668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.901668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.901668 (E_RNA) where: Base-Base interactions energy: -227.858 where: short stacking energy: -125.249 Base-Backbone interact. energy: 0.089 local terms energy: -150.132477 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.368 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -393.345331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.345331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.345331 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.302 local terms energy: -139.234769 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -35.320 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -341.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.816682 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -104.194 Base-Backbone interact. energy: -0.748 local terms energy: -125.113043 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -21.087 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: 496 Temperature: 1.150000 Total energy: -308.915330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.915330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.915330 (E_RNA) where: Base-Base interactions energy: -196.114 where: short stacking energy: -103.586 Base-Backbone interact. energy: 0.469 local terms energy: -113.269696 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -24.584 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -266.664389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.664389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.664389 (E_RNA) where: Base-Base interactions energy: -138.464 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.061 local terms energy: -128.139537 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -16.708 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -146.774304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.774304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.774304 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -41.759 Base-Backbone interact. energy: -0.329 local terms energy: -102.316554 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: 0.891 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -169.102405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.102405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.102405 (E_RNA) where: Base-Base interactions energy: -75.205 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.844 local terms energy: -93.053851 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -8.451 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: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -142.861988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.861988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.861988 (E_RNA) where: Base-Base interactions energy: -52.040 where: short stacking energy: -49.406 Base-Backbone interact. energy: 0.436 local terms energy: -91.258375 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: 1.926 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -466.159054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.159054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.159054 (E_RNA) where: Base-Base interactions energy: -303.748 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.253 local terms energy: -162.158297 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.154 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -411.244337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.244337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.244337 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -139.965 Base-Backbone interact. energy: -2.094 local terms energy: -142.521995 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -41.598 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: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -395.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.790688 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.302 local terms energy: -133.523700 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -36.840 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -350.077919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.077919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.077919 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -110.003 Base-Backbone interact. energy: -1.096 local terms energy: -140.245032 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -26.658 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -407.408507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.408507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.408507 (E_RNA) where: Base-Base interactions energy: -265.896 where: short stacking energy: -117.108 Base-Backbone interact. energy: -1.049 local terms energy: -140.463370 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -36.106 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -286.892047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.892047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.892047 (E_RNA) where: Base-Base interactions energy: -176.899 where: short stacking energy: -98.745 Base-Backbone interact. energy: 1.466 local terms energy: -111.459233 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -22.934 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -273.917331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.917331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917331 (E_RNA) where: Base-Base interactions energy: -160.757 where: short stacking energy: -90.672 Base-Backbone interact. energy: 0.295 local terms energy: -113.454939 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -21.079 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -154.126155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.126155 (E_RNA) where: Base-Base interactions energy: -59.973 where: short stacking energy: -53.779 Base-Backbone interact. energy: 0.951 local terms energy: -95.104387 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -1.736 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: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -152.653078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.653078 (E_RNA) where: Base-Base interactions energy: -60.451 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.211 local terms energy: -91.990977 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -3.977 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -141.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.112785 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -47.354 Base-Backbone interact. energy: -1.302 local terms energy: -90.111922 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: 1.666 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: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -463.256876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.256876 (E_RNA) where: Base-Base interactions energy: -306.511 where: short stacking energy: -149.404 Base-Backbone interact. energy: -1.849 local terms energy: -154.897512 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -48.509 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -398.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.710001 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.079 local terms energy: -146.597915 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -41.020 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: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -385.511138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.511138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511138 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.413 local terms energy: -138.930125 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.289 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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -359.265871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.265871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.265871 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.232 local terms energy: -132.513292 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -28.217 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: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -385.350323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.350323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.350323 (E_RNA) where: Base-Base interactions energy: -240.668 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.607 local terms energy: -144.074816 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -31.708 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: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -280.634479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.634479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.634479 (E_RNA) where: Base-Base interactions energy: -159.186 where: short stacking energy: -88.593 Base-Backbone interact. energy: -0.688 local terms energy: -120.760739 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -22.308 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -280.261292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.261292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.261292 (E_RNA) where: Base-Base interactions energy: -159.969 where: short stacking energy: -82.422 Base-Backbone interact. energy: -1.439 local terms energy: -118.852964 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -12.218 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: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -166.528626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.528626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.528626 (E_RNA) where: Base-Base interactions energy: -70.405 where: short stacking energy: -64.079 Base-Backbone interact. energy: -0.101 local terms energy: -96.022793 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -13.207 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: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -136.988918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.988918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.988918 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.527 local terms energy: -78.121170 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: 1.667 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -144.030678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.030678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.030678 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -42.204 Base-Backbone interact. energy: -0.284 local terms energy: -85.472708 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -3.744 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: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -440.477058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.477058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.477058 (E_RNA) where: Base-Base interactions energy: -283.574 where: short stacking energy: -132.683 Base-Backbone interact. energy: -2.186 local terms energy: -154.717376 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.276 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: 499 Temperature: 0.950000 Total energy: -408.625955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.625955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.625955 (E_RNA) where: Base-Base interactions energy: -267.812 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.887 local terms energy: -139.926230 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -43.357 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: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -388.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.910670 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -122.002 Base-Backbone interact. energy: -1.226 local terms energy: -139.887233 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -31.101 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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -390.255400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255400 (E_RNA) where: Base-Base interactions energy: -248.024 where: short stacking energy: -111.067 Base-Backbone interact. energy: -1.066 local terms energy: -141.165425 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -30.229 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: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -370.321151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.321151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.321151 (E_RNA) where: Base-Base interactions energy: -226.616 where: short stacking energy: -124.259 Base-Backbone interact. energy: -1.122 local terms energy: -142.583483 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -39.034 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: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -289.528808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.528808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.528808 (E_RNA) where: Base-Base interactions energy: -165.185 where: short stacking energy: -95.394 Base-Backbone interact. energy: 0.124 local terms energy: -124.467612 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -23.890 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -239.232794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.232794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.232794 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -70.710 Base-Backbone interact. energy: 0.114 local terms energy: -103.623493 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -9.346 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: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -161.235850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.235850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.235850 (E_RNA) where: Base-Base interactions energy: -73.415 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.229 local terms energy: -87.591016 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -7.450 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: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -138.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.094418 (E_RNA) where: Base-Base interactions energy: -37.097 where: short stacking energy: -32.999 Base-Backbone interact. energy: 0.656 local terms energy: -101.652816 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -3.035 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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -124.137599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.137599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.137599 (E_RNA) where: Base-Base interactions energy: -48.905 where: short stacking energy: -48.478 Base-Backbone interact. energy: 4.830 local terms energy: -80.062370 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -5.437 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -459.818131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.818131 (E_RNA) where: Base-Base interactions energy: -292.732 where: short stacking energy: -145.670 Base-Backbone interact. energy: -1.935 local terms energy: -165.151072 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -46.699 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -399.263741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.263741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.263741 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.651 local terms energy: -155.958028 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -34.355 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -403.580856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.580856 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -126.317 Base-Backbone interact. energy: -0.574 local terms energy: -141.449443 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -38.590 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -381.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.726663 (E_RNA) where: Base-Base interactions energy: -245.866 where: short stacking energy: -117.125 Base-Backbone interact. energy: 0.225 local terms energy: -136.085982 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -37.019 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -299.002914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.002914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.002914 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -90.238 Base-Backbone interact. energy: -1.059 local terms energy: -134.503148 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -27.697 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: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -323.509646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.509646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.509646 (E_RNA) where: Base-Base interactions energy: -190.858 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.275 local terms energy: -132.376662 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -22.772 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -263.682671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.682671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682671 (E_RNA) where: Base-Base interactions energy: -164.684 where: short stacking energy: -67.444 Base-Backbone interact. energy: -1.179 local terms energy: -97.819719 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -13.075 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: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -152.736499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.736499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.736499 (E_RNA) where: Base-Base interactions energy: -60.411 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.249 local terms energy: -92.076566 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -0.887 tors. eta vs tors. theta energy: -10.589 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: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -180.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.883282 (E_RNA) where: Base-Base interactions energy: -82.957 where: short stacking energy: -40.917 Base-Backbone interact. energy: 0.584 local terms energy: -98.510597 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: 3.155 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -140.271235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.271235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.271235 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -46.150 Base-Backbone interact. energy: -1.033 local terms energy: -89.485077 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -8.597 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -466.248694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.248694 (E_RNA) where: Base-Base interactions energy: -298.544 where: short stacking energy: -134.751 Base-Backbone interact. energy: -3.270 local terms energy: -164.434690 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.647 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: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -407.898507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.898507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.898507 (E_RNA) where: Base-Base interactions energy: -260.758 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.095 local terms energy: -147.045302 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.562 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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -410.800240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.800240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.800240 (E_RNA) where: Base-Base interactions energy: -263.542 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.439 local terms energy: -145.819099 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -38.685 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -392.895158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.895158 (E_RNA) where: Base-Base interactions energy: -265.182 where: short stacking energy: -127.909 Base-Backbone interact. energy: -1.942 local terms energy: -125.771013 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.175 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: 501 Temperature: 1.100000 Total energy: -314.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.681397 (E_RNA) where: Base-Base interactions energy: -176.489 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.328 local terms energy: -137.864058 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.026 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -311.529362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.529362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.529362 (E_RNA) where: Base-Base interactions energy: -176.783 where: short stacking energy: -86.555 Base-Backbone interact. energy: -1.561 local terms energy: -133.185443 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -25.622 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: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -213.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.481714 (E_RNA) where: Base-Base interactions energy: -106.922 where: short stacking energy: -57.824 Base-Backbone interact. energy: 0.527 local terms energy: -107.087169 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -4.877 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -158.574344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.574344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.574344 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -37.083 Base-Backbone interact. energy: 1.904 local terms energy: -100.932129 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -4.861 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: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -151.416448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.416448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.416448 (E_RNA) where: Base-Base interactions energy: -54.929 where: short stacking energy: -53.193 Base-Backbone interact. energy: 0.023 local terms energy: -96.510578 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: 2.787 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: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -139.488481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.488481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.488481 (E_RNA) where: Base-Base interactions energy: -39.989 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.416 local terms energy: -99.083016 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -12.723 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22558910 moves confirmed later: 24030863 all moves confirmed: 46589773 percent of confirmed moves: 5.823722 current total energy: -424.470480 recalc. total energy: -424.470480 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31107893 moves confirmed later: 35119230 all moves confirmed: 66227123 percent of confirmed moves: 8.278390 current total energy: -366.418117 recalc. total energy: -366.418117 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 31716187 moves confirmed later: 35874048 all moves confirmed: 67590235 percent of confirmed moves: 8.448779 current total energy: -344.164170 recalc. total energy: -344.164170 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 39132718 moves confirmed later: 45746002 all moves confirmed: 84878720 percent of confirmed moves: 10.609840 current total energy: -374.884562 recalc. total energy: -374.884562 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 51763187 moves confirmed later: 62278216 all moves confirmed: 114041403 percent of confirmed moves: 14.255175 current total energy: -265.048249 recalc. total energy: -265.048249 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 38744442 moves confirmed later: 45179047 all moves confirmed: 83923489 percent of confirmed moves: 10.490436 current total energy: -217.350248 recalc. total energy: -217.350248 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 41543579 moves confirmed later: 48757991 all moves confirmed: 90301570 percent of confirmed moves: 11.287696 current total energy: -161.891272 recalc. total energy: -161.891272 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42777667 moves confirmed later: 50431317 all moves confirmed: 93208984 percent of confirmed moves: 11.651123 current total energy: -70.082124 recalc. total energy: -70.082124 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 42503882 moves confirmed later: 50093265 all moves confirmed: 92597147 percent of confirmed moves: 11.574643 current total energy: -60.142503 recalc. total energy: -60.142503 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 44125343 moves confirmed later: 52274594 all moves confirmed: 96399937 percent of confirmed moves: 12.049992 current total energy: -48.987605 recalc. total energy: -48.987605 out arg RESULTS//1/crRNA-1-02f338fd_01 Time of doing 8000000 iterations: 5505.248 seconds